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  • 1. Alam, Aftab
    et al.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mookerjee, Abhijit
    Effect of disorder on the electronic properties of graphene: A theoretical approach2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 8, p. 085454-Article in journal (Refereed)
    Abstract [en]

    In order to manipulate the properties of graphene, it is very important to understand the electronic structure in the presence of disorder. We investigate, within a tight-binding description, the effects of disorder in the on-site (diagonal disorder) term in the Hamiltonian as well as in the hopping integral (off-diagonal disorder) on the electronic dispersion and density of states by the augmented space recursion method. Extrinsic off-diagonal disorder is shown to have dramatic effects on the two-dimensional (2D) Dirac cone, including asymmetries in the band structures as well as the presence of discontinuous bands (because of resonances) in certain limits. Disorder-induced broadening, related to the scattering length (or lifetime) of Bloch electrons, is modified significantly with increasing strength of disorder. We propose that our methodology is suitable for the study of the effects of disorder in other 2D materials, such as a boron nitride monolayer.

  • 2.
    Ali, Ehesan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Oppeneer, Peter M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Tuning the Magnetic Interaction between Manganese Porphyrins and Ferromagnetic Co Substrate through Dedicated Control of the Adsorption2009In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, no 32, p. 14381-14383Article in journal (Refereed)
    Abstract [en]

    We report, on the basis of density-functional theory+U (DFT+U) calculations that metalloporphyrins can adsorb on ferromagnetic metal surfaces in two distinct configurations. Two separate adsorption minima are obtained for manganese porphyrin (MnP) on Co from our DFT+U total energy calculations, which correspond to strong and weak adsorption strengths, respectively. By steering the nature of adsorption, we find that distinct chemical interactions as well as magnetic exchange interactions between the metalloporphyrin and the metal surface can be realized. We furthermore show that a switching of the MnP molecule's spin state can occur even for the weakly adsorbed case. This new discovery opens up prospects for engineering the chemical and magnetic exchange interaction in new functionalized spintronic materials.

  • 3. Ali, Md. Ehesan
    et al.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Oppeneer, Peter M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins: A Theoretical Perspective2012In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 116, no 20, p. 5849-5859Article in journal (Refereed)
    Abstract [en]

    The electronic structures, spin-states, and geometrical parameters of tetra-, penta-, and hexa-coordinated iron-porphyrins are investigated applying density functional theory (DFT) based calculations, utilizing the plane-wave pseudopotential as well as localized basis set approaches. The splitting of the spin multiplet energies are investigated applying various functionals including recently developed hybrid meta-GGA (M06 family) functionals. Almost all of the hybrid functionals accurately reproduce the experimental ground state spins of the investigated Fe-porphyrins. However, the energetic ordering of the spin-states and the energies between them are still an issue. The widely used B3LYP provides consistent results for all chosen systems. The GGA+U functionals are found to be equally competent. After assessing the performance of various functionals in spin-state calculations, the potential energy surfaces of the oxygen binding process by heme is investigated. This reveals a "double spin-crossover" feature for the lowest energy reaction path that is consistent with previous CASPT2 calculations but predicting a lowest energy singlet state. The calculations have hence captured the spin-crossover as well as spin-flip processes. These are driven by the intra-atomic orbital polarization on the central metal atom due to the atomic and orbitals rearrangements. The nature of the chemical bonding and a molecular orbital analysis are also performed for the geometrically simple but electronic structurally complicated system tetra-coordinated planar Fe porphyrin in comparison to the penta-coordinated systems. This analysis explains the observed paradoxical appearance of certain peaks in the local density of states (DOS).

  • 4.
    Amft, Martin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Burkert, T
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Oppeneer, Peter M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    First-principles calculations of optical and magneto-optical properties of Ga1-xMnxAs and MnAs2009In: Physica. B, Condensed matter, ISSN 0921-4526, E-ISSN 1873-2135, Vol. 404, no 20, p. 3782-3788Article in journal (Refereed)
    Abstract [en]

    We present a first-principles density-functional investigation of the optical and magneto-optical properties of MnGa1-xAs (with x = 0,0.0625, and 1) systems. Our calculated dielectric function, magneto-optical Kerr effect, and magnetic circular dichroism spectra agree reasonably well with existing experimental results. A comparison of the optical and magneto-optical spectra of MnAs in the naturally occurring hexagonal phase and in the cubic zinc-blende structure is made. The differences in the spectral properties of these two phases could aid detection of MnAs in the zinc-blende structure. (C) 2009 Elsevier B.V. All rights reserved.

  • 5.
    Amft, Martin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Skorodumova, Natalia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Small gold clusters on graphene, their mobility and clustering: a DFT study2011In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 23, no 20, p. 205301-Article in journal (Refereed)
    Abstract [en]

    Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on graphene, their mobility and clustering. Our detailed analysis of the electronic structures identifies the opportunity to form strong gold-gold bonds and the graphene-mediated interaction of the pre-adsorbed fragments as the driving forces behind gold's tendency to aggregate on graphene. While clusters containing up to three gold atoms have one unambiguous ground state structure, both gas phase isomers of a cluster with four gold atoms can be found on graphene. In the gas phase the diamond-shaped Au-4(D) cluster is the ground state structure, whereas the Y-shaped Au-4(Y) becomes the actual ground state when adsorbed on graphene. As we show, both clusters can be produced on graphene by two distinct clustering processes. We also studied in detail the stepwise formation of a gold dimer out of two pre-adsorbed adatoms, as well as the formation of Au-3. All reactions are exothermic and no further activation barriers, apart from the diffusion barriers, were found. The diffusion barriers of all studied clusters range from 4 to 36 meV only, and are substantially exceeded by the adsorption energies of -0.1 to -0.59 eV. This explains the high mobility of Au1-4 on graphene along the C-C bonds.

  • 6.
    Andersson, Gabriella
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Björck, Matts
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Lidbaum, Hans
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Chacon, Cyril
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Zlotea, Claudia
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Valizadeh, Sima
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Structure of Fe-Co/Pt(001) superlattices: a realization of tetragonal Fe-Co alloys2007In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 19, no 1, p. 016008-Article in journal (Refereed)
    Abstract [en]

    The structural properties of a tetragonally distorted Fe1-xCox alloy, in the form of Fe1-xCox/Pt(001) superlattices with x = 0.64, have been investigated experimentally. The study follows recent theoretical predictions on the enhanced uniaxial magnetocrystalline anisotropy of such alloys with specific combinations of chemical composition and tetragonal distortion. The ratio between out-of-plane and in-plane lattice parameters in the Fe0.36Co0.64 layers, c/a, was found to vary between 1.18 and 1.31, depending on the thickness ratio between the alloy and the spacer. This covered the range of interest c/a = 1.20-1.25 in the previous calculations and should be compared to c/a = 1 in the original bcc alloy lattice. Simulations of x-ray diffraction patterns as well as density functional calculations support the derivation of the Fe0.36Co0.64 lattice parameters.

  • 7. Andersson, Gabriella
    et al.
    Burkert, Till
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Warnicke, Peter
    Björck, Matts
    Sanyal, Biplab
    Chacon, Cyril
    Zlotea, Claudia
    Nordström, Lars
    Nordblad, Per
    Eriksson, Olle
    A new alloy for information storageIn: Nature MaterialsArticle in journal (Refereed)
  • 8.
    Andersson, Gabriella
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics III.
    Burkert, Till
    Warnicke, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Björck, Matts
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics III.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Chacon, Cyril
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Zlotea, Claudia
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Nordblad, Per
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Perpendicular magnetocrystalline anisotropy in tetragonally distorted Fe-Co alloys2006In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 96, no 3, article id 037205Article in journal (Refereed)
    Abstract [en]

    We report on the experimental realization of tetragonal Fe-Co alloys as a constituent of Fe(0.36)Co(0.64)/Pt superlattices with huge perpendicular magnetocrystalline anisotropy energy, reaching 210 mu eV/atom, and a saturation magnetization of 2.5 mu(B)/atom at 40 K, in qualitative agreement with theoretical predictions. At room temperature the corresponding values 150 mu eV/atom and 2.2 mu(B)/atom are achieved. This suggests that Fe-Co alloys with carefully chosen combinations of composition and distortion are good candidates for high-density perpendicular storage materials.

  • 9. Andersson, P H
    et al.
    Klintenberg, Mattias
    Henningsson, A
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Sandell, A
    Siegbahn, H
    Katsnelson, M I
    Sanyal, Biplab
    Wessely, O
    Eriksson, O
    Initial and final state effects in x-ray absorption spectra of transition metal oxidesArticle in journal (Refereed)
  • 10.
    Arvanitis, Dimitri
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Eriksson, Olle
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Karis, Olof
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Arvanitis, Dimitri
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Konishi, Takehisa
    Holub Krappe, Elisabeth
    Hunter Dunn, Jonathan
    Influence of ligand states on the relationship between orbital moment and magnetocrystalline anisotropy2007In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 99, no 17, p. 177207-Article in journal (Refereed)
    Abstract [en]

    The spin and orbital moments of Au/Co/Au trilayers grown on a W(110) single crystal substrate have been investigated by means of x-ray magnetic circular dichroism. Our findings suggest that the orbital moment of Co does not obtain a maximum value along the easy axis, in contrast with previous experience. This is attributed to the large spin-orbit interaction within the Au caps. Both second order perturbation theory and first principles calculations show how the magnetocrystalline anisotropy (MCA) is dramatically influenced by this effect, and how this leads to the fact that the orbital moment anisotropy is not proportional to the MCA.

  • 11.
    Autieri, Carmine
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. ..
    Bouhon, Adrien
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Gap opening and large spin–orbit splitting in MX2 (M = Mo,W; X = S,Se,Te) from the interplay between crystal field and hybridisations: insights from ab-initio theory2017In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 97, no 35, p. 3381-3395Article in journal (Refereed)
    Abstract [en]

    By means of first-principles density functional calculations, we study the maximally localised Wannier functions for the 2D transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te). We have found that part of the energy gap is opened by the crystal field splitting induced by the X-2-like atoms. The inversion of the band character between the Gamma and the K points of the Brillouin zone is due to the M-M hybridisation. The consequence of this inversion is the closure of the gap in absence of the M-X hybridisation. The M-X hybridisation is the only one that tends to open the gap at every k-point. It is found that the change in the M-X and M-M hybridisation is the main responsible for the difference in the gap between the different dichalcogenide materials. The inversion of the bands gives rise to different spinorbit splitting at Gamma and K point in the valence band. The different character of the gap at Gamma and K point offers the chance to manipulate the semiconducting properties of these compounds. For a bilayer system, the hybridisation between the out-of-plane orbitals and the hybridisation between the in-plane orbitals split the valence band respectively at the Gamma and K point. The splitting in the valence band is opened also without spin-orbit coupling and occurs due to the M-M and X-X hybridisation between the two monolayers. The transition from direct to indirect band gap is governed by the hybridisation between out-of-plane orbitals of different layers and in-plane orbitals of different layers.

  • 12.
    Autieri, Carmine
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kumar, P. Anil
    Univ Duisburg Essen, Fac Phys Duisburg Essen CeNIDE, D-47057 Duisburg, Germany..
    Walecki, Dirk
    Univ Duisburg Essen, Fac Phys Duisburg Essen CeNIDE, D-47057 Duisburg, Germany..
    Webers, Samira
    Univ Duisburg Essen, Fac Phys Duisburg Essen CeNIDE, D-47057 Duisburg, Germany..
    Gubbins, Mark A.
    Seagate Technol, 1 Disc Dr, Springtown BT48 0BF, North Ireland..
    Wende, Heiko
    Univ Duisburg Essen, Fac Phys Duisburg Essen CeNIDE, D-47057 Duisburg, Germany..
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites2016In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, article id 29307Article in journal (Refereed)
    Abstract [en]

    Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness.

  • 13.
    Autieri, Carmine
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    A systematic study of 4d and 5d transition metal mediated exchange coupling between Fe and Gd nanolaminates2017In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 46, article id 465802Article in journal (Refereed)
    Abstract [en]

    We present a systematic study of the magnetic coupling between iron and gadolinium layers intermediated by 4d and 5d transition metals using density functional theory. We demonstrate that it is possible to find a magnetic coupling for most of them. In particular, for the early transition metals (d(1), d(2), d(3) and d(4)), a ferromagnetic coupling occurs even stronger than the 3d interlayers. Atomic size and the electronic configuration of the transition metals are crucial for the nature of the coupling. All the open shell transition metals present induced magnetic moments. By increasing the number of interlayers, an oscillating behavior in the magnetic coupling was found and the magnetic coupling goes to zero beyond four spacer layers. Using Monte Carlo simulations, we demonstrate that the interlayer strongly enhances the critical temperature in the Gd layers closest to the interface.

  • 14.
    Banerjee, Debapriya
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
    Vovusha, Hakkim
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
    Pang, Yanhong
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
    Oumata, Nassima
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Suparna
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
    Spectroscopic and DFT studies on 6-Aminophenanthridine and its derivatives provide insights in their activity towards ribosomal RNA2014In: Biochimie, ISSN 0300-9084, E-ISSN 1638-6183, Vol. 97, p. 194-199Article in journal (Refereed)
    Abstract [en]

    6-Aminophenanthridine (6AP), a plant alkaloid possessing antiprion activity, inhibits ribosomal RNA dependent protein folding activity of the ribosome (referred as PFAR). We have compared 6AP and its three derivatives 6AP8Cl, 6AP8CF3 and 6APi for their activity in inhibition of PFAR. Since PFAR inhibition requires 6AP and its derivatives to bind to the ribosomal RNA (rRNA), we have measured the binding affinity of these molecules to domain V of 23S rRNA using fluorescence spectroscopy. Our results show that similar to the antiprion activity, both the inhibition of PFAR and the affinity towards rRNA follow the order 6AP8CF3 > 6AP8Cl > 6AP, while 6APi is totally inactive. To have a molecular insight for the difference in activity despite similarities in structure, we have calculated the nucleus independent chemical shift using first principles density functional theory. The result suggests that the deviation of planarity in 6APi and steric hindrance from its bulky side chain are the probable reasons which prevent it from interacting with rRNA. Finally, we suggest a probable mode of action of 6AP, 6AP8CF3 and 6AP8Cl towards rRNA.

  • 15. Banerjee, Mitali
    et al.
    Banerjee, Rudra
    Majumdar, A. K.
    Mookerjee, Abhijit
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
    Nigam, A. K.
    Magnetism in NiFeMo disordered alloys: Experiment and theory2010In: Physica. B, Condensed matter, ISSN 0921-4526, E-ISSN 1873-2135, Vol. 405, no 20, p. 4287-4293Article in journal (Refereed)
    Abstract [en]

    In this communication we carry out experimental investigation of the behavior of magnetization with temperature and magnetic field of six samples at different compositions of the disordered ternary alloy NiFeMo. We analyze the data using a fist-principles density functional based electronic structure method and a mean-field phase diagram study.

  • 16. Banerjee, Mitali
    et al.
    Mookerjee, Abhijit
    Majumdar, A. K.
    Banerjee, Rudra
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Nigam, A. K.
    Magnetism in FeNiW disordered alloys: Experiment and theory2010In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 322, no 21, p. 3558-3564Article in journal (Refereed)
    Abstract [en]

    We report here an experimental study of magnetization of FeNiW alloys at different compositions. We have studied variation of magnetization with temperature (at low external fields) and magnetic field (at low temperatures). The alloy shows para to ferromagnetic transitions across the composition range. We do not find any indication of the spin-glass phase. We have supplemented the experimental work with theoretical analysis using the first-principles tight-binding linear muffin-tin orbitals based augmented space recursion method. Our theoretical estimates of magnetic moment and Curie temperatures agree well with experiment. Our mean-field phase analysis also does not indicate the possibility of a spin-glass.

  • 17. Banerjee, Rudra
    et al.
    Banerjee, Mitali
    Majumdar, A. K.
    Mookerjee, Abhijit
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hellsvik, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Nigam, A. K.
    Fe3.3Ni83.2Mo13.5: a likely candidate to show spin-glass behaviour at low temperatures2011In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 10, p. 106002-Article in journal (Refereed)
    Abstract [en]

    Unlike other transition metals alloyed with a non-magnetic metal, alloys of Ni behave rather differently. This is because of the fragility of the local magnetic moment on Ni. NiMo and NiW do not show any spin-glass phase. However, addition of Fe can bolster the moment on Ni. We wish to study whether the alloy Fe3.3Ni83.2Mo13.5, chosen near a composition where mean-field estimates suggest there could be a spin-glass phase, shows such a phase or not.

  • 18. Barone, P.
    et al.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Picozzi, S.
    Multiferroics: Theory, mechanisms, and materials2012In: Advanced Functional Materials: A Perspective from Theory and Experiment / [ed] Tara Prasad Das, Biplab Sanyal and Olle Eriksson, Elsevier, 2012, no 1, p. 129-161Chapter in book (Refereed)
  • 19.
    Bergman, Anders
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Burkert, Till
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Frota-Pessôa, Sonia
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ruban, Andrei.V.
    Simak, Sergei.I.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Magnetic properties of Fe/Co(001) superlattices from first-principles theory2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 17, p. 174409-Article in journal (Refereed)
    Abstract [en]

    The magnetic properties of Fe/Co(001) superlattices have been studied using fully-relativistic first-principles theories. The average magnetic moment shows a behavior similar to bulk Fe-Co alloys, i.e., an enhanced magnetic moment for low Co concentrations, as described by the Slater-Pauling curve. The maximum of the magnetization curve, however, is lowered and shifted towards the Fe-rich compositions. The increased average magnetic moment for the Fe-rich superlattices, compared to bulk Fe, is due to an enhancement of the Fe spin moment close to the Fe-Co interface. The orbital moments were found to be of the same size as in bulk. The effect of interface roughness on the magnetic properties was investigated, and it was found that-despite local fluctuations due to the varying coordination-the average magnetic moment is only slightly affected. From a mapping of first-principles interactions onto the screened generalized perturbation method, we calculate the temperatures for when Fe/Co superlattices break up into an alloy configuration. Furthermore, the tetragonal distortion of the superlattice structure was found to only have a minor effect on the magnetic moments. Also, the calculated easy axis of magnetization is in the film plane for all compositions studied. It lies along the [100] direction for Fe-rich superlattices and along the [110] direction for Co-rich compositions. The transition of the easy axis occurs around a Co concentration of 50%.

  • 20.
    Bergqvist, Lars
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Korzhavyi, Pavel
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Mirbt, Susanne
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Abrikosov, Igor
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Smirnova, E.
    Mohn, Peter
    Svedlindh, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Magnetic and electronic structure of (Ga1-xMnx)As2003In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 67, no 20, p. 205201-Article in journal (Refereed)
  • 21. Bezerra-Neto, Manoel M.
    et al.
    Ribeiro, Marcelo S.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bergman, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Muniz, Roberto B.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Klautau, Angela B.
    Complex magnetic structure of clusters and chains of Ni and Fe on Pt(111)2013In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 3, p. 3054-Article in journal (Refereed)
    Abstract [en]

    We present an approach to control the magnetic structure of adatoms adsorbed on a substrate having a high magnetic susceptibility. Using finite Ni-Pt and Fe-Pt nanowires and nanostructures on Pt(111) surfaces, our ab initio results show that it is possible to tune the exchange interaction and magnetic configuration of magnetic adatoms (Fe or Ni) by introducing different numbers of Pt atoms to link them, or by including edge effects. The exchange interaction between Ni (or Fe) adatoms on Pt(111) can be considerably increased by introducing Pt chains to link them. The magnetic ordering can be regulated allowing for ferromagnetic or antiferromagnetic configurations. Noncollinear magnetic alignments can also be stabilized by changing the number of Pt-mediated atoms. An Fe-Pt triangularly-shaped nanostructure adsorbed on Pt(111) shows the most complex magnetic structure of the systems considered here: a spin-spiral type of magnetic order that changes its propagation direction at the triangle vertices.

  • 22.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Panchmatia, Pooja M.
    Brumboiu, Iulia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bernien, Matthias
    Weis, Claudia
    Krumme, Bernhard
    Etz, Corina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kuch, Wolfgang
    Wende, Heiko
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates2013In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 88, no 2, p. 024401-Article in journal (Refereed)
    Abstract [en]

    One of the key factors behind the rapid evolution of molecular spintronics is the efficient realization of spin manipulation of organic molecules with a magnetic center. The spin state of such molecules may depend crucially on the interaction with the substrate on which they are adsorbed. In this paper we demonstrate, using ab initio density functional calculations, that the stabilization of a high spin state of an iron porphyrin (FeP) molecule can be achieved via chemisorption on magnetic substrates of different species and orientations, viz., Co(001), Ni(001), Ni(110), and Ni(111). The signature of chemisorption of FeP on magnetic substrates is evident from broad features in N K x-ray absorption (XA) and Fe L-2,L-3 x-ray magnetic circular dichroism (XMCD) measurements. Our theoretical calculations show that the strong covalent interaction with the substrate increases Fe-N bond lengths in FeP and hence a switching to a high spin state (S = 2) from an intermediate spin state (S = 1) is achieved. Due to chemisorption, ferromagnetic exchange interaction is established through a direct exchange between Fe and substrate magnetic atoms as well as through an indirect exchange via the N atoms in FeP. The mechanism of exchange interaction is further analyzed by considering structural models constructed from ab initio calculations. Also, it is found that the exchange interaction between Fe in FeP and a Ni substrate is almost 4 times smaller than with a Co substrate. Finally, we illustrate the possibility of detecting a change in the molecular spin state by XMCD, Raman spectroscopy, and spin-polarized scanning tunneling microscopy.

  • 23.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Defect controlled magnetism in FeP/graphene/Ni(111)2013In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 3, p. 3405-Article in journal (Refereed)
    Abstract [en]

    Spin switching of organometallic complexes by ferromagnetic surfaces is an important topic in the area of molecular nanospintronics. Moreover, graphene has been shown as a 2D surface for physisorption of molecular magnets and strain engineering on graphene can tune the spin state of an iron porphyrin (FeP) molecule from S = 1 to S = 2. Our ab initio density functional calculations suggest that a pristine graphene layer placed between a Ni(111) surface and FeP yields an extremely weak exchange interaction between FeP and Ni whereas the introduction of defects in graphene shows a variety of ferromagnetic and antiferromagnetic exchange interactions. Moreover, these defects control the easy axes of magnetization, strengths of magnetic anisotropy energies and spin-dipolar contributions. Our study suggests a new way of manipulating molecular magnetism by defects in graphene and hence has the potential to be explored in designing spin qubits to realize logic operations in molecular nanospintronics.

  • 24.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Katsnelson, Mikhail I.
    Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 16, p. 165405-Article in journal (Refereed)
    Abstract [en]

    We have performed density-functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by hydrogen. We show that each edge C atom bonded with 2 H atoms open up a gap and destroys magnetism for small widths of the nanoribbon. However, a re-entrant magnetism accompanied by a metallic electronic structure is observed from eight rows and thicker nanoribbons. The electronic structure and magnetic state are quite complex for this type of termination, with sp(3) bonded edge atoms being nonmagnetic whereas the nearest neighboring atoms are metallic and magnetic. We have also evaluated the phase stability of several thicknesses of ZGNR and demonstrate that sp(3) bonded edge atoms with 2 H atoms at the edge can be stabilized over 1 H atom terminated edge at high temperatures and pressures.

  • 25.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ghosh, Saurabh
    Herper, Heike
    Wende, Heiko
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Graphene as a Reversible Spin Manipulator of Molecular Magnets2011In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 107, no 25, p. 257202-Article in journal (Refereed)
    Abstract [en]

    One of the primary objectives in molecular nanospintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this Letter, we demonstrate by first principles density functional calculations, as well as second order perturbation theory, that a strain induced change of the spin state, from S = 1 -> S = 2, takes place for an iron porphyrin (FeP) molecule deposited at a divacancy site in a graphene lattice. The process is reversible in the sense that the application of tensile or compressive strains in the graphene lattice can stabilize FeP in different spin states, each with a unique saturation moment and easy axis orientation. The effect is brought about by a change in Fe-N bond length in FeP, which influences the molecular level diagram as well as the interaction between the C atoms of the graphene layer and the molecular orbitals of FeP.

  • 26.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Grånäs, Oscar
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Szunyogh, Laszlo
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Route towards finding large magnetic anisotropy in nanocomposites: Application to a W(1-x)Re(x)/Fe multilayer2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 9, p. 092401-Article in journal (Refereed)
    Abstract [en]

    We suggest here a nanolaminate, 5[Fe]/2[W(x)Re(1-x)] (x = 0.6-0.8), with enhanced magnetic hardness in combination with a large saturation moment. The calculated magnetic anisotropy of this material reaches values of 5.3-7.0 MJ/m(3), depending on alloying conditions. We also propose a recipe in how to identify other novel magnetic materials, such as nanolaminates and multilayers, with large magnetic anisotropy in combination with a high saturation moment.

  • 27.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Haldar, Soumyajyoti
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Quasiperiodic van der Waals heterostructures of graphene and h-BNManuscript (preprint) (Other academic)
  • 28.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Penazzi, Gabriele
    Univ Bremen, BCCMS, D-28359 Bremen, Germany..
    Fransson, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Frauenheim, Thomas
    Univ Bremen, BCCMS, D-28359 Bremen, Germany..
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine2015In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 36, p. 21227-21233Article in journal (Refereed)
    Abstract [en]

    In this work, we report a detailed study of the electronic structure and transport properties of mono- and difluorinated edges of zigzag graphene nanoribbons (ZGNR) using density functional theory (DFT). The calculated formation energies at 0 K indicate that the stability of the nanoribbons increases with the increase in the concentration of difluorinated edge C atoms along with an interesting variation of the energy gaps between 0.0 to 0.66 eV depending on the concentration. This gives a possibility of tuning the band gaps by controlling the concentration of F for terminating the edges of the nanoribbons. The DFT results have been reproduced by density functional tight binding method. Using the nonequilibrium Green functional method, we have calculated the transmission coefficients of several mono- and difluorinated ZGNR as a function of unit cell size and degree of homogeneous disorder caused by the random placement of mono and difluorinated C atoms at the edges.

  • 29.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Penazzi, Gabriele
    BCCMS, Universitat Bremen.
    Fransson, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Frauenheim, Thomas
    BCCMS, Universitat Bremen.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Controlling electronic structure and transport properties of zigzag graphene nanoribbons by mono- and difluorinated edge functionalizationManuscript (preprint) (Other academic)
    Abstract [en]

    In this work, we report a detailed study of the electronic structure and transport properties of mono- and di-fluorinated edges of zigzag graphene nanoribbons (ZGNR) using density functional theory (DFT). The calculated formation energies at 0K indicate that the stability of the nanoribbons increases with the increase in the concentration of di-fluorinated edge C atoms along with an interesting variation of the energy gaps between 0.0 to 0.66 eV depending on the concentration. This gives a possibility of tuning the band gaps by controlling the concentration of F for terminating the edges of the nanoribbons. The DFT results have been reproduced by single band tight binding as well as density functional tight binding methods. Using non-equilibrium Green functional method, we have calculated the transmission coecients of several mono and di-fluorinated ZGNR as a function of unit cell size and degree of homogeneous disorder caused by the random placement of mono and di-fuorinated C atoms at the edges.

  • 30.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Graphene-Boron Nitride Composite: A Material with Advanced Functionalities2012In: Composites and their properties / [ed] Ning Hu, INTECH, 2012Chapter in book (Refereed)
  • 31.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics. Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria..
    Schueler, Malte
    Univ Bremen, Inst Theoret Phys, Otto Hahn Allee 1, D-28359 Bremen, Germany.;Univ Bremen, Bremen Ctr Computat Mat Sci, Falturm 1, D-28359 Bremen, Germany..
    Thunstroem, Patrik
    Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria..
    di Marco, Igor
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Wehling, Tim
    Univ Bremen, Inst Theoret Phys, Otto Hahn Allee 1, D-28359 Bremen, Germany.;Univ Bremen, Bremen Ctr Computat Mat Sci, Falturm 1, D-28359 Bremen, Germany..
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Correlated electron behavior of metal-organic molecules: Insights from density functional theory combined with many-body effects using exact diagonalization2016In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 15, article id 155158Article in journal (Refereed)
    Abstract [en]

    A proper theoretical description of the electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. We apply density functional theory and an exact diagonalization method in a many-body approach to study the ground-state electronic configuration of an iron porphyrin (FeP) molecule. Our study reveals that the consideration of multiple Slater determinants is important, and FeP is a potential candidate for realizing a spin crossover due to a subtle balance of crystal-field effects, on-site Coulomb repulsion, and hybridization between the Fe-d orbitals and ligand N-p states. The mechanism of switching between two close-lying electronic configurations of Fe-d orbitals is shown. We discuss the generality of the suggested approach and the possibility to properly describe the electronic structure and related low-energy physics of the whole class of correlated metal-centered organometallic molecules.

  • 32.
    Bhandary, Sumanta
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wehling, Tim
    Institute for Theoretical Physics, University of Bremen.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Correlated electron behavior of metalorganic molecules: insights from density functional theory and exact diagonalization studies.Manuscript (preprint) (Other academic)
    Abstract [en]

    The proper description of electronic structure of correlated orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and exact diagonalization method in a many body approach to study the ground state electronic conguration of iron porphyrin (FeP) molecule. Our study reveals that FeP is a potential candidate for realizing a spin crossover due to a subtle balance of crystal elds and hybridization of the Fe d-orbitals and ligand N p-states. Moreover, the mechanism of switching between two close lying electronic congurations of Fe-d orbitals is revealed. This hybrid method can generally be applied to properly describe the electronic and related low energy physics of the whole class of correlated metal centered organometallic molecules.

  • 33.
    Bhattacharjee, Satadeep
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bergman, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Taroni, Andrea
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hellsvik, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Theoretical Analysis of Inertia-like Switching in Magnets: Applications to a Synthetic Antiferromagnet2012In: PHYS REV X, ISSN 2160-3308, Vol. 2, no 1, p. 011013-Article in journal (Refereed)
    Abstract [en]

    The magnetization dynamics of a synthetic antiferromagnet subjected to a short-magnetic-field pulse has been studied by using a combination of first principles calculations and atomistic spin-dynamics simulations. We observe switching phenomena on the time scale of tens of picoseconds, and inertia-like behavior in the magnetization dynamics. We explain the latter in terms of a dynamic redistribution of magnetic energy from the applied-field pulse to other possible energy terms, such as the exchange interaction and the magnetic anisotropy, without invoking concepts such as the inertia of an antiferro-magnetic vector. We also demonstrate that such dynamics can also be observed in a ferromagnetic material where the incident-field pulse pumps energy to the magnetic anisotropy.

  • 34.
    Bhattacharjee, Satadeep
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Banerjee, Rudra
    Wende, Heiko
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Electronic structure of Co-phthalocyanine calculated by GGA plus U and hybrid functional methods2010In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 377, no 1-3, p. 96-99Article in journal (Refereed)
    Abstract [en]

    Electronic structure calculations have been performed for the Co-phthalocyanine molecule using density functional theory (DFT) within the framework of Generalized Gradient Approximation (GGA). The electronic correlation in Co 3d orbitals is treated in terms of the GGA+U method in the framework of the Hubbard model. We find that for U = 6 eV, the calculated structural parameters as well as the spectral features are in good agreement with the experimental findings. From our calculation both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are dominated by the pyrrole carbon, with a HOMO-LUMO gap of about 1.4 eV. The GGA+U results obtained with U = 6 eV compare reasonably well with the calculations performed using Gaussian basis set and hybrid functionals in terms of ground state geometry, spin state and spectral features. The calculated valence band photoemission spectrum is in quite good agreement with the recently published experimental results.

  • 35.
    Bhattacharjee, Satadeep
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    First principles calculations of magnetism, dielectric properties and spin-phonon coupling in double perovskite Bi2CoMnO62012In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 24, no 29, p. 295901-Article in journal (Refereed)
    Abstract [en]

    First principles electronic structure calculations have been performed for the double perovskite Bi2CoMnO6 in its non-centrosymmetric polar state using the generalized gradient approximation plus the Hubbard U approach. We find that the ferromagnetic state is more favored compared to the ferrimagnetic state with both Co and Mn in high spin states. The calculated dynamical charge tensors are anisotropic reflecting a low-symmetry structure of the compound. The magnetic structure dependent phonon frequencies indicate the presence of a weak spin-phonon coupling. Using the Berry phase method, we obtain a spontaneous ferroelectric polarization of 5.88 mu C cm(-2), which is close to the experimental value observed for a similar compound, Bi2NiMnO6.

  • 36.
    Bidermane, Ieva
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Brumboiu, Iulia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Theoretical Physics.
    Totani, Roberta
    University of L'Aquila.
    Grazioli, Cesare
    University of Trieste.
    Shariati Nilsson, Masumeh Nina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Herper, Heike
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ressel, B
    Univ Nova Gorica, Ajdovscina 5270, Slovenia.
    de Simone, Monica
    Lozzi, Luca
    University of L'Aquila.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Theoretical Physics.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Atomic Contributions to the Valence Band Photoelectron Spectra of Metal-free, Iron and Manganese Phthalocyanines2015In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 205, p. 92-97Article, review/survey (Other academic)
    Abstract [en]

    The present work reports a photoelectron spectroscopy study of the low-energy region of the valence band of metal-free phthalocyanine (H2Pc) compared with those of iron phthalocyanine (FePc) and manganese phthalocyanine (MnPc). We have analysed in detail the atomic orbital composition of the valence band both experimentally, by making use of the variation in photoionization cross-sections with photon energy, and theoretically, by means of density functional theory. The atomic character of the Highest Occupied Molecular Orbital (HOMO), reflected on the outermost valence band binding energy region, is different for MnPc as compared to the other two molecules. The peaks related to the C 2p contributions, result in the HOMO for H2Pc and FePc and in the HOMO-1 for MnPc as described by the theoretical predictions, in very good agreement with the experimental results. The DFT simulations, discerning the atomic contribution to the density of states, indicate how the central metal atom interacts with the C and N atoms of the molecule, giving rise to different partial and total density of states for these three Pc molecules.

  • 37.
    Bidermane, Ieva
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Boudet, S.
    Zhang, T.
    Ahmadi, S.
    Grazioli, C.
    Bouvet, M.
    Rusz, Jan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Witkowski, N.
    Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine2013In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 23, p. 234701-Article in journal (Refereed)
    Abstract [en]

    Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc2) films on a stepped passivated Si(100)2x1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insights into the electronic structure. Photoelectron spectroscopy measurements have not revealed any noticeable interaction of LuPc2 with the H-passivated Si surface. The presented study can be considered to give a comprehensive description of the LuPc2 molecular electronic structure. The DFT calculations reveal the interaction of the two molecular rings with each other and with the metallic center forming new kinds of orbitals in between the phthalocyanine rings, which allows to better understand the experimentally obtained NEXAFS results. 

  • 38.
    Bijelovic, Stojanka
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Råsander, Mikael
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wilhelmsson, Ola
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Lewin, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Svedlindh, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Wear-resistant magnetic thin film material based on a Ti1−xFexC1−y nanocomposite alloy2010In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 81, no 1, p. 014405-Article in journal (Refereed)
    Abstract [en]

    In this study we report on the film growth and characterization of thin films deposited on amorphous quartz. The experimental studies have been complemented by first-principles density-functional theory metastable Ti-Fe-C film changes. With increasing annealing time, there is a depletion of iron close to the surface of the film, while regions enriched in iron are simultaneously formed deeper into the film. Both the magnetic ordering temperature and the saturation magnetization changes significantly upon annealing. The DFT calculations show that the critical temperature and the magnetic moment both increase with increasing Fe and C-vacancy concentration. The formation of the metastable iron-rich Ti-Fe-C compound is reflected in the strong increase in the magnetic ordering temperature. Eventually, after enough annealing time nanocrystalline -Fe starts to precipitate, the amount and size of which can be controlled by the annealing procedure; after 20 min of annealing, the experimental results indicate a nanocrystalline iron-film embedded in a wear-resistant TiC compound. This conclusion is further supported by transmission electron microscopy studies on epitaxial Ti-Fe-C films deposited on single-crystalline MgO substrates where, upon annealing, an iron film embedded in TiC is formed. Our results suggest that annealing of metastable Ti-Fe-C films can be used as an efficient way of creating a wear-resistant magnetic thin film material. approximately 50-nm-thick Ti-Fe-CDFT calculations. Upon annealing of as-prepared films, the composition of the10 min, nanocrystalline -Fe starts to precipitate, the amount and size of which can be controlled by the annealing procedure; after 20 min of annealing, the experimental results indicate a nanocrystalline iron-film embedded in a wear-resistant TiC compound. This conclusion is further supported by transmission electron microscopy studies on epitaxial Ti-Fe-C films deposited on single-crystalline MgO substrates where, upon annealing, an iron film embedded in TiC is formed. Our results suggest that annealing of metastable Ti-Fe-C films can be used as an efficient way of creating a wear-resistant magnetic thin film material.

  • 39.
    Blom, Tobias
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Jafri, Hassan
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Di Cristo, Valentina
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Carva, Karel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Possnert, Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, High Energy Physics.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Grennberg, Helena
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry, Organic Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Leifer, Klaus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Conduction properties of graphene as a function of ion irradiation and acid treatment2011In: Graphene 2011 - 11th to 14th April 2011. Bilbao, Spain., 2011Conference paper (Refereed)
  • 40.
    Brena, Barbara
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Surface and Interface Science.
    de Simone, Monica
    Coreno, Marcello
    Tarafder, Kartick
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Feyer, Vitaly
    Banerjee, Rudra
    Gothelid, Emmanuelle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Surface and Interface Science.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Oppeneer, Peter M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study2011In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 134, no 7, p. 074312-Article in journal (Refereed)
    Abstract [en]

    The electronic structure of iron phthalocyanine (FePc) in the valence region was examined within a joint theoretical-experimental collaboration. Particular emphasis was placed on the determination of the energy position of the Fe 3d levels in proximity of the highest occupied molecular orbital (HOMO). Photoelectron spectroscopy (PES) measurements were performed on FePc in gas phase at several photon energies in the interval between 21 and 150 eV. Significant variations of the relative intensities were observed, indicating a different elemental and atomic orbital composition of the highest lying spectral features. The electronic structure of a single FePc molecule was first computed by quantum chemical calculations by means of density functional theory (DFT). The hybrid Becke 3-parameter, Lee, Yang and Parr (B3LYP) functional and the semilocal 1996 functional of Perdew, Burke and Ernzerhof (PBE) of the generalized gradient approximation (GGA-) type, exchange-correlation functionals were used. The DFT/B3LYP calculations find that the HOMO is a doubly occupied pi-type orbital formed by the carbon 2p electrons, and the HOMO-1 is a mixing of carbon 2p and iron 3d electrons. In contrast, the DFT/PBE calculations find an iron 3d contribution in the HOMO. The experimental photoelectron spectra of the valence band taken at different energies were simulated by means of the Gelius model, taking into account the atomic subshell photoionization cross sections. Moreover, calculations of the electronic structure of FePc using the GGA+U method were performed, where the strong correlations of the Fe 3d electronic states were incorporated through the Hubbard model. Through a comparison with our quantum chemical calculations we find that the best agreement with the experimental results is obtained for a U-eff value of 5 eV.

  • 41.
    Brumboiu, Iulia Emilia
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Haldar, Soumyajyoti
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Luder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Herper, Heike C.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines2016In: Journal of Chemical Theory and Computation, Vol. 12, no 4, p. 1772-1785Article in journal (Refereed)
    Abstract [en]

    There exists an extensive literature on the electronic structure of transition-metal phthalocyanines (TMPcs), either as single molecules or adsorbed on surfaces, where explicit intra-atomic Coulomb interactions of the strongly correlated orbitals are included in the form of a Hubbard U term. The choice of U is, to a large extent, based solely on previous values reported in the literature for similar systems. Here, we provide a systematic analysis of the influence of electron correlation on the electronic structure and magnetism of several TMPcs (MnPc, FePc, CoPc, NiPc, and CuPc). By comparing calculated results to valence-band photoelectron spectroscopy measurements, and by determining the Hubbard term from linear response, we show that the choice of U is not as straightforward and can be different for each different TMPc. This, in turn, highlights the importance of individually estimating the value of U for each system before performing any further analysis and shows how this value can influence the final results.

  • 42.
    Brumboiu, Iulia Emilia
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Totani, Roberta
    de Simone, Monica
    Coreno, Marcello
    Grazioli, Cesare
    Lozzi, Luca
    Herper, Heike C
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine2014In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 118, no 5, p. 927-932Article in journal (Refereed)
    Abstract [en]

    To shed light on the metal 3d electronic structure of manganese phthalocyanine, so far controversial, we performed photoelectron measurements both in the gas phase and as thin film. With the purpose of explaining the experimental results, three different electronic configurations close in energy to one another were studied by means of density functional theory. The comparison between the calculated valence band density of states and the measured spectra revealed that in the gas phase the molecules exhibit a mixed electronic configuration, while in the thin film, manganese phthalocyanine finds itself in the theoretically computed ground state, namely, the b2g1eg3a1g1b1g0 electronic configuration.

  • 43.
    Burkert, Till
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Simak, Sergei I.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ruban, Andrei V.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Wills, John M.
    Magnetic anisotropy of L10 FePt and Fe1-xMnxPt2005In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 71, no 13, p. 134411-Article in journal (Refereed)
    Abstract [en]

    The uniaxial magnetic anisotropy energy (MAE) of L10 FePt and Fe1−xMnxPt, x=0−0.25, was studied from first principles using two fully relativistic computational methods, the full-potential linear muffin-tin orbitals method and the exact muffin-tin orbitals method. It was found that the large MAE of 2.8 meV/f.u. is caused by a delicate interaction between the Fe and Pt atoms, where the large spin-orbit coupling of the Pt site and the hybridization between Fe 3d and Pt 5d states is crucial. The effect of random order on the MAE was modeled by mutual alloying of the sublattices within the coherent potential approximation (CPA), and a strong dependence of the MAE on the degree of chemical long-range order was found. The alloying of FePt with Mn was investigated with the virtual crystal approximation and the CPA as well as supercell calculations. The MAE increases up to 33% within the concentration range studied here, an effect that is attributed to band filling. Furthermore, the dependence of the MAE on the structural properties was studied.

  • 44. Chandrachud, Prachi
    et al.
    Pujari, Bhalchandra S.
    Haldar, Soumyajyoti
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kanhere, D. G.
    A systematic study of electronic structure from graphene to graphane2010In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 22, no 46, p. 465502-Article in journal (Refereed)
    Abstract [en]

    While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory. By analysing the electronic structure for 18 different hydrogen concentrations, we bring out some novel features of this transition. Our results show that the hydrogenation favours clustered configurations leading to the formation of compact islands. The analysis of the charge density and electron localization function (ELF) indicates that, as hydrogen coverage increases, the semi-metal turns into a metal, showing a delocalized charge density, then transforms into an insulator. The metallic phase is spatially inhomogeneous in the sense it contains islands of insulating regions formed by hydrogenated carbon atoms and metallic channels formed by contiguous bare carbon atoms. It turns out that it is possible to pattern the graphene sheet to tune the electronic structure. For example, removal of hydrogen atoms along the diagonal of the unit cell, yielding an armchair pattern at the edge, gives rise to a bandgap of 1.4 eV. We also show that a weak ferromagnetic state exists even for a large hydrogen coverage whenever there is a sublattice imbalance in the presence of an odd number of hydrogen atoms.

  • 45.
    Chimata, Raghuveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bergman, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bergqvist, Lars
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Microscopic Model for Ultrafast Remagnetization Dynamics2012In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 109, no 15, p. 157201-Article in journal (Refereed)
    Abstract [en]

    In this Letter, we provide a microscopic model for the ultrafast remagnetization of atomic moments already quenched above the Stoner-Curie temperature by a strong laser fluence. Combining first-principles density functional theory, atomistic spin dynamics utilizing the Landau-Lifshitz-Gilbert equation, and a three-temperature model, we analyze the temporal evolution of atomic moments as well as the macroscopic magnetization of bcc Fe and hcp Co covering a broad time scale, ranging from femtoseconds to picoseconds. Our simulations show a variety of complex temporal behavior of the magnetic properties resulting from an interplay between electron, spin, and lattice subsystems, which causes an intricate time evolution of the atomic moment, where longitudinal and transversal fluctuations result in a macrospin moment that evolves highly nonmonotonically.

  • 46.
    Chimata, Raghuveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Chico, Jonathan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bergman, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Berqvist, Lars
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Laser heated ferromagnetic simulations2015In: Ultrafast Magnetism I, 2015, p. 76-78Conference paper (Refereed)
    Abstract [en]

    In this work, we show a model of ferromagnetic material heated by a laser pulse. The laser creates a pattern of circles on the ferromagnetic materials with hot regions heated up to 3000K and cold regions at 100K and 400K. In our model the Landau-Lifshitz-Gilbert equation for a macrospin and spin temperature is passed through stochastic field. We show that the difference of magnon dispersion in the cold regions of the material.

  • 47.
    Chimata, Raghuveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Delczeg-Czirjak, Erna Krisztina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Szilva, Attila
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Cardias, R.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Fed Para, Fac Fis, Belem, PA, Brazil.
    Kvashnin, Yaroslav
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Pereiro, Manuel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mankovsky, S
    Univ Munich, Dept Chem, Butenandtstr 5-13, D-81377 Munich, Germany.
    Ebert, H
    Univ Munich, Dept Chem, Butenandtstr 5-13, D-81377 Munich, Germany.
    Thonig, Danny
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Klautau, A. B
    Univ Fed Para, Fac Fis, Belem, PA, Brazil.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Magnetism and ultrafast magnetization dynamics of Co and CoMn alloys at finite temperature2017In: Physical review B, ISSN 2469-9950, Vol. 95, no 21, article id 214417Article in journal (Refereed)
    Abstract [en]

    Temperature-dependent magnetic experiments such as pump-probe measurements generated by a pulsed laser have become a crucial technique for switching the magnetization in the picosecond time scale. Apart from having practical implications on the magnetic storage technology, the research field of ultrafast magnetization poses also fundamental physical questions. To correctly describe the time evolution of the atomic magnetic moments under the influence of a temperature-dependent laser pulse, it remains crucial to know if the magnetic material under investigation has magnetic excitation spectrum that is more or less dependent on the magnetic configuration, e.g., as reflected by the temperature dependence of the exchange interactions. In this paper, we demonstrate from first-principles theory that the magnetic excitation spectra in Co in fcc, bcc, and hcp structures are nearly identical in a wide range of noncollinear magnetic configurations. This is a curious result of a balance between the size of the magnetic moments and the strength of the Heisenberg exchange interactions, that in themselves vary with configuration, but put together in an effective spin Hamiltonian results in a configuration-independent effective model. We have used such a Hamiltonian, together with ab initio calculated damping parameters, to investigate the magnon dispersion relationship as well as ultrafast magnetization dynamics of Co and Co-rich CoMn alloys.

  • 48.
    Chimata, Raghuveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Isaeva, Leyla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kadas, Krisztina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bergman, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mentink, Johan H.
    Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands..
    Katsnelson, Mikhail I.
    Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands..
    Rasing, Theo
    Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands..
    Kirilyuk, Andrei
    Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands..
    Kimel, Alexey
    Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands..
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Pereiro, Manuel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    All-thermal switching of amorphous Gd-Fe alloys: Analysis of structural properties and magnetization dynamics2015In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 9, article id 094411Article in journal (Refereed)
    Abstract [en]

    In recent years there has been an intense interest in understanding the microscopic mechanism of thermally induced magnetization switching driven by a femtosecond laser pulse. Most of the effort has been dedicated to periodic crystalline structures while the amorphous counterparts have been less studied. By using a multiscale approach, i.e., first-principles density functional theory combined with atomistic spin dynamics, we report here on the very intricate structural and magnetic nature of amorphous Gd-Fe alloys for a wide range of Gd and Fe atomic concentrations at the nanoscale level. Both structural and dynamical properties of Gd-Fe alloys reported in this work are in good agreement with previous experiments. We calculated the dynamic behavior of homogeneous and inhomogeneous amorphous Gd-Fe alloys and their response under the influence of a femtosecond laser pulse. In the homogeneous sample, the Fe sublattice switches its magnetization before the Gd one. However, the temporal sequence of the switching of the two sublattices is reversed in the inhomogeneous sample. We propose a possible explanation based on a mechanism driven by a combination of the Dzyaloshinskii-Moriya interaction and exchange frustration, modeled by an antiferromagnetic second-neighbor exchange interaction between Gd atoms in the Gd-rich region. We also report on the influence of laser fluence and damping effects in the all-thermal switching.

  • 49. Choi, Yun-Ki
    et al.
    Cho, Jun-Hyung
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bihlmayer, Gustav
    Weak antiferromagnetic superexchange interaction in fcc C60Hn2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 8, p. 081415-Article in journal (Refereed)
    Abstract [en]

    A recent density-functional calculation for fcc C60Hn (n = odd) [ K.W. Lee and C. E. Lee, Phys. Rev. Lett. 106, 166402 (2011)] proposed the existence of Stoner ferromagnetism based on an itinerant band model. However, our density-functional calculation shows that the antiferromagnetic (AFM) configuration is slightly more stable than the ferromagnetic (FM) one. This preference for antiferromagnetism over ferromagnetism is analogous to the case of a dimer (C60H)(2), where each C60H is spin polarized by an intramolecular exchange and the two magnetic moments are antiferromagnetically coupled with each other. The results demonstrate that the underlying mechanism of the magnetic order in fcc C60Hn is associated with the AFM superexchange between the magnetic moments created by H dopants.

  • 50.
    Choudhury, Debraj
    et al.
    Solid State and Structural Chemistry Unit, and Department of Physics, at Indian Institute of Science, Bangalore, Indien.
    Mukherjee, S
    Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, Indien.
    Mandal, P
    Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, Indien.
    Sundaresan, A
    Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, Indien.
    Waghamare, U V
    Theoretical Science Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, Indien.
    Bhattacharjee, Satadeep
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mathieu, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Lazor, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Solid Earth Geology.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Nordblad, Per
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Sharma, Ajay
    Department of Physics, Indian Institute of Science, Bangalore, Indien.
    Bhat, S V
    Department of Physics, Indian Institute of Science, Bangalore, Indien.
    Karis, Olof
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Surface and Interface Science.
    Sarma, Dipankar Das
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Surface and Interface Science.
    Tuning of dielectric properties and magnetism of SrTiO3 by site-specific doping of Mn2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 12, p. 125124-Article in journal (Refereed)
    Abstract [en]

    Combining experiments with first-principles calculations, we show that site-specific doping of Mn into SrTiO(3) has a decisive influence on the dielectric properties of these doped systems. We find that phonon contributions to the dielectric constant invariably decrease sharply on doping at any site. However, a sizable, random dipolar contribution only for Mn at the Sr site arises from a strong off-centric displacement of Mn in spite of Mn being in a non-d(0) state; this leads to a large dielectric constant at higher temperatures and gives rise to a relaxor ferroelectric behavior at lower temperatures. We also investigate magnetic properties in detail and critically reevaluate the possibility of a true multiglass state in such systems.

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