uu.seUppsala University Publications
Change search
Refine search result
1234567 1 - 50 of 541
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the 'Create feeds' function.
  • 1.
    Agåker, Marcus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Käämbre, Tanel
    Glover, Chris
    Schmitt, Thorsten
    Mattesini, Maurizio
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Söderström, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Resonant inelastic soft x-ray scattering at double core excitations in solid LiCl2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 24, 245111Article in journal (Refereed)
    Abstract [en]

    Inelastic soft x-ray scattering in LiCl, resonantly enhanced at states with two Li 1s vacancies, is investigated. States in which both excited electrons are localized during the double core hole lifetime, in which one of the electrons delocalize, as well as triply excited states in which the double core excitation is accompanied by a valence-to-conduction band excitation, contribute to the scattering. The angular momentum symmetry of the involved states and the vibronic coupling during the scattering process are reflected in the angular anisotropy. The effect on the local electronic structure of multiple core holes is theoretically studied by means of supercell band calculations.

  • 2.
    Agåker, Marcus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Double core excitations in LiI: Evidence for multicenter coupling in resonant inelastic soft x-ray scattering spectra2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 24, 241105- p.Article in journal (Refereed)
    Abstract [en]

    Resonances in inelastic soft x-ray scattering spectra of LiI, in which final states with Li 1s as well as I 4d vacancies are populated have been observed. The intermediate states involve both Li 1s double core excitations and I parallel to 4p(-1)+4d(-2)4f > states. It is suggested that the spectra are influenced by multicenter coupling.

  • 3.
    Agåker, Marcus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Double Core Excitations in Lithium Halides2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 4, 045112- p.Article in journal (Refereed)
    Abstract [en]

    Resonant inelastic x-ray scattering spectra of LiF , LiCl , LiBr , and LiI excited in the vicinity of the Li double core hole resonances are presented. All lithium halides show similar phenomenology, including scattering via states where both excited electrons are localized during the scattering process, as well as states where one electron delocalizes. Also transitions that involve additional band excitations are observed. A strong influence of the chemical surrounding is found, and it is discussed in terms of the ionic character of the chemical bond.

  • 4.
    Ahlberg, Martina
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Andersson, Gabriella
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Hjörvarsson, Björgvin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Two-dimensional XY-like amorphous Co68Fe24Zr8/Al70Zr30 multilayers2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 22, 224404- p.Article in journal (Refereed)
    Abstract [en]

    We present an experimental realization of a magnetic two-dimensional XY system using amorphous materials. The classification of the dimensionality is based on the critical behavior of amorphous Co68Fe24Zr8(d)/Al70O30 (20 angstrom) multilayers, where d = 11 - 16 angstrom. Analysis of the remanent magnetization, the magnetic isotherms, the initial susceptibility, and the magnetic correlation length shows that the magnetic phase transition can be described by the 2D XY model. The samples are not paramagnetic above the critical temperature but are characterized by local magnetic order manifested in the field and temperature dependence of the magnetization. Furthermore, an average spin-spin interaction length of 8.1 angstrom was estimated using the thickness dependence of the Curie temperature.

  • 5.
    Ahlberg, Martina
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Marcellini, Moreno
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Taroni, Andrea
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Andersson, Gabriella
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Wolff, Maximilian
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Hjörvarsson, Björgvin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Influence of boundaries on magnetic ordering in Fe/V superlattices2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 21, 214429- p.Article in journal (Refereed)
    Abstract [en]

    We study the role of surface boundaries on the magnetic properties of [Fe/V](n) superlattice structures, with n=2-10. Using the magneto-optical Kerr effect and polarized neutron reflectivity measurements, we examine the evolution of both the total and the layer-resolved magnetizations as a function of temperature. By varying n, we observe a large shift in the transition temperatures T-c and a substantial change in the total magnetization critical exponent beta. In particular, the thicker samples exhibit nonuniversal exponent values. By resolving the magnetization as a function of position within the superlattice, we show that this behavior arises from contributions of the surfaces. Furthermore, we attribute the large shift in T-c to long-ranged interactions present in the superlattice.

  • 6.
    Ahlberg, Martina
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Zamani, Atieh
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Östman, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Fashandi, Hossein
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Hjörvarsson, Björgvin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Jönsson, Petra E.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Reversed interface effects in amorphous FeZr/AlZr multilayers2014In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 18, 184403- p.Article in journal (Refereed)
    Abstract [en]

    We report an anomalous enhancement of the critical temperature (T-c) when the thickness (d) of the magnetic layer is decreased from 60 to 20 angstrom in amorphous FeZr/AlZr multilayers. Further reduction of the thickness causes a decrease of T-c, as expected by finite-size scaling, while the magnetic moment decreases monotonically for all values of d. The increase of the critical temperature is attributed to a reversed interface effect where local changes in the nearest-neighbor distance and coordination number gives a higher effective magnetic coupling at the interfaces compared to the interior of the layer. We have successfully described the results within a model where such interface effects are combined with finite-size scaling.

  • 7. Airiskallio, E
    et al.
    Nurmi, E
    Heinonen, M H
    Vayrynen, I J
    Kokko, K
    Ropo, M
    Punkkinen, M P J
    Pitkanen, H
    Alatalo, M
    Kollar, J
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Third element effect in the surface zone of Fe-Cr-Al alloys2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 3, 033105- p.Article in journal (Refereed)
    Abstract [en]

    The third element effect to improve the high temperature corrosion resistance of the low-Al Fe-Cr-Al alloys is suggested to involve a mechanism that boosts the recovering of the Al concentration to the required level in the Al-depleted zone beneath the oxide layer. We propose that the key factor in this mechanism is the coexistent Cr depletion that helps to maintain a sufficient Al content in the depleted zone. Several previous experiments related to our study support that conditions for such a mechanism to be functional prevail in real oxidation processes of Fe-Cr-Al alloys.

  • 8. Airiskallio, E
    et al.
    Nurmi, E
    Vayrynen, J
    Kokko, K
    Ropo, M
    Punkkinen, J
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Tuning the surface chemistry of Fe-Cr by V doping2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 15, 153403- p.Article in journal (Refereed)
    Abstract [en]

    The reversal of the magnitudes of the bulk and surface chemical-potential differences induces the outburst of Cr on the otherwise pure Fe surface of Fe-Cr alloys. This threshold value for the Cr content is about 10 at. %. It is found that vanadium addition to Fe-Cr shifts the Cr threshold to a substantially lower value suggesting V having a positive effect on the corrosion resistance of low Cr steels. The obtained shift in the Cr threshold is shown to be connected to the change in volume of the alloy.

  • 9. 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, 085454- p.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.

  • 10. Alling, B.
    et al.
    Ruban, A. V.
    Karimi, A.
    Peil, Oleg E.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Simak, S. I.
    Hultman, L.
    Abrikosov, I. A.
    Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 4, 045123- p.Article in journal (Refereed)
    Abstract [en]

    We describe an efficient first-principles method that can be used to calculate mixing enthalpies of transition metal nitrides with B1 structure and substitutional disorder at the metal sublattice. The technique is based on the density functional theory. The independent sublattice model is suggested for the treatment of disorder-induced local lattice relaxation effects. It supplements the description of the substitutional disorder within the coherent potential approximation. We demonstrate the excellent accuracy of the method by comparison with calculations performed by means of the projector augumented wave method on supercells constructed as special quasirandom structures. At the same time, the efficiency of the technique allows for total energy calculations on a very fine mesh of concentrations which enables a reliable calculation of the second concentration derivative of the alloy total energy. This is a first step towards first-principles predictions of concentrations and temperature intervals where the alloy decomposition proceeds via the spinodal mechanism. We thus calculate electronic structure, lattice parameter, and mixing enthalpies of the quasibinary alloy c-Ti1-xAlxN. The lattice parameter follows Vegard's law at low fractions of AlN but deviates increasingly with increasing Al content. We show that the asymmetry of the mixing enthalpy and its second concentration derivative is associated with substantial variations of the electronic structure with alloy composition. The phase diagram is constructed within the mean-field approximation.

  • 11. Al-Zoubi, N I
    et al.
    Punkkinen, M P J
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 4, 045122- p.Article in journal (Refereed)
    Abstract [en]

    We investigate the basis set convergence of the exact muffin-tin orbitals by monitoring the equation of state for Al, Cu, and Rh calculated in the conventional face-centered-cubic lattice (str-I) and in a face-centered-cubic lattice with one atomic and three empty sites per primitive cell (str-II). We demonstrate that three (spd) muffin-tin orbitals are sufficient to describe Al in both structures, but for str-II Cu and Rh at least five (spdfg) orbitals are needed to get converged equilibrium Wigner-Seitz radius (within <= 0.8%) and bulk modulus (<= 3.3%). We ascribe this slow convergence to the nearly spherical densities localized around the Cu and Rh atoms, which create strongly asymmetric charge distributions within the nearest cells around the empty sites. The potential sphere radius dependence of the theoretical results for structure str-II is discussed. It is shown that a properly optimized overlapping muffin-tin potential in combination with the spdfg basis yields acceptable errors in the equilibrium bulk properties. The basis set convergence is also shown on hydrogenated Sc and Sc-based alloys.

  • 12. Al-Zoubi, N.
    et al.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Medvedeva, A.
    Andersson, J.
    Nilson, G.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 1, 014112- p.Article in journal (Refereed)
    Abstract [en]

    Using density-functional theory in combination with the exact muffin-tin orbital (EMTO) method and coherent potential approximation, we investigate the alloying effect on the tetragonality of Fe-C solid solution forming the basis of steels. In order to assess the accuracy of our approach, first we perform a detailed study of the performance of the EMTO method for the Fe(16)C(1) binary system by comparing the EMTO results to those obtained using the projector augmented wave method. In the second step, we introduce different substitutional alloying elements (Al, Cr, Co, Ni) into the Fe matrix and study their impact on the structural parameters. We demonstrate that a small amount of Al, Co, and Ni enhances the tetragonal lattice ratio of Fe(16)C(1) whereas Cr leaves the ratio almost unchanged. The obtained trends are correlated with the single-crystal elastic parameters calculated for carbon-free alloys.

  • 13. Andersson, D. A.
    et al.
    Simak, S. I.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Abrikosov, I. A.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 3, 035109- p.Article in journal (Refereed)
    Abstract [en]

    The electronic structure and thermodynamic properties of CeO2 and Ce2O3 have been studied from first principles by the all-electron projector-augmented-wave (PAW) method, as implemented in the ab initio total-energy and molecular-dynamics program VASP (Vienna ab initio simulation package). The local density approximation (LDA)+U formalism has been used to account for the strong on-site Coulomb repulsion among the localized Ce 4f electrons. We discuss how the properties of CeO2 and Ce2O3 are affected by the choice of U as well as the choice of exchange-correlation potential, i.e., the local density approximation or the generalized gradient approximation. Further, reduction of CeO2, leading to formation of Ce2O3 and CeO2-x, and its dependence on U and exchange-correlation potential have been studied in detail. Our results show that by choosing an appropriate U it is possible to consistently describe structural, thermodynamic, and electronic properties of CeO2, Ce2O3, and CeO2-x, which enables modeling of redox processes involving ceria-based materials.

  • 14. Andersson, D. A.
    et al.
    Simak, S. I.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Abrikosov, I. A.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Theoretical study of CeO2 doped with tetravalent ions2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 76, no 17, 174119- p.Article in journal (Refereed)
    Abstract [en]

    We have used density functional theory calculations within the LDA+U formulation to investigate how small amounts of dissolved SiO2, GeO2, SnO2, or PbO2 affect the redox thermodynamics of ceria (CeO2). Compared to pure ceria, reduction is facilitated and the reducibility increases in the sequence of CeO2-SnO2, CeO2-GeO2, and CeO2-SiO2, which correlates with the decrease of the ionic radii of the solutes. For low solute concentrations, there is an inverse relation between high reducibility and the solution energy of tetravalent solutes. CeO2-PbO2 is unique in the sense that the initial reduction occurs by Pb(IV)double right arrow Pb(II) instead of the usual Ce(IV)double right arrow Ce(III) reaction. Among the investigated ceria compounds, CeO2-PbO2 has the lowest reduction energy and rather low solution energy. We have studied how the solution and reduction energies depend on the concentration of Si, Ge, Sn, Pb, Ti, Zr, Hf, and Th solute ions. While the solution energy increases monotonously with concentration, the reduction energy first decreases, as compared to pure ceria (except for Th, which exhibits a small increase), and with further increase of solute concentration, it either remains almost constant (Zr, Hf, and Th) or slightly increases (Ti, Si, Ge, and Sn).

  • 15. Andreasson, Jakob
    et al.
    Holmlund, Joakim
    Knee, Christopher S.
    Käll, Mikael
    Börjesson, Lars
    Naler, Stefan
    Bäckström, Joakim
    Ruebhausen, Michael
    Azad, Abul Kalam
    Uppsala University, Disciplinary Domain of Science and Technology, För teknisk-naturvetenskapliga fakulteten gemensamma enheter, The Studsvik Neutron Research Laboratory.
    Eriksson, Sten-G.
    Uppsala University, Disciplinary Domain of Science and Technology, För teknisk-naturvetenskapliga fakulteten gemensamma enheter, The Studsvik Neutron Research Laboratory.
    Franck-Condon higher order lattice excitations in the LaFe1-xCrxO3 (x=0, 0.1, 0.5, 0.9, 1.0) perovskites due to Fe-Cr charge transfer effects2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 10, 103402- p.Article in journal (Refereed)
    Abstract [en]

    First and higher order lattice excitations in the B-site disordered perovskites LaFe1-xCrxO3 (x=0, 0.1, 0.5, 0.9, and 1) and La0.835Sr0.165Fe0.5Cr0.5O3-delta are investigated using temperature dependent and polarized inelastic light scattering [lambda=515 nm (2.41 eV) and 676 nm (1.83 eV)] on oriented crystallites. A peak at approximately 2.4 eV in the imaginary part of the dielectric function of LaFe0.5Cr0.5O3 is assigned to a charge transfer from Fe3+ (d(5)) to Cr3+ (d(3)) ions, coupled with the appearance of an intense A(g)-like mode at approximately 700 cm(-1) in the Raman data. This excitation is identified as a symmetric oxygen breathing mode activated by the Fe-Cr charge transfer through an orbital coupling mechanism. Higher order scattering (up to seventh order) of the intrinsic Raman active symmetric breathing mode is also explained by an orbital-mediated electron-phonon coupling, similar to the Franck-Condon effect observed in the Jahn-Teller active-perovskite-structured manganite LaMaO(3). These results show that the Franck-Condon mechanism is a more common mechanism for resonant higher order scattering in solids than previously believed and propose the LaFe1-xCrxO3 system as a model system for electron-phonon coupling and higher order Raman scattering in solids.

  • 16.
    Andreasson, Jakob
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
    Holmlund, Joakim
    Rauer, Ralf
    Kaell, Mikael
    Boerjesson, Lars
    Knee, Christopher S.
    Eriksson, Annika K.
    Eriksson, Sten-G.
    Ruebhausen, Michael
    Chaudhury, Rajit P.
    Electron-phonon interactions in perovskites containing Fe and Cr studied by Raman scattering using oxygen-isotope and cation substitution2008In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 23, 235103- p.Article in journal (Refereed)
    Abstract [en]

    We use temperature-dependent inelastic light scattering to study the origin of the strong multiphonon scattering of a local oxygen breathing mode present in the mixed B-site orthorhombic (space group Pnma) perovskite LaFe0.5Cr0.5O3 but absent in isostructural LaFeO3 and LaCrO3. It is seen that the multiphonon scattering is critically sensitive to the presence of both Fe and Cr ions on the B site. These results support our interpretation that the multiphonon scattering is activated by local electron-phonon interactions according to the Franck-Condon picture following an Fe-Cr charge transfer. Further, O-18 substitution is performed on the x=0, 0.04, and 0.5 compounds and clearly shows that all modes appearing above the first-order phonon-scattering region in these compounds originate from higher-order oxygen stretching vibrations. In particular this is the case for the strong second-order scattering dominating the scattering response in LaFeO3. Accordingly we propose that these modes are generated by infrared-active longitudinal optical (IR LO) two-phonon and combination scattering activated by Frohlich interaction. For x=0.02 and 0.04 the characteristic IR LO two-phonon and Franck-Condon multiphonon-scattering profiles mix. We also study the influence of isovalent cation substitution and Sr doping in AFe(0.5)Cr(0.5)O(3) (A=La, Nd, and Gd) and La1-ySryFe0.5Cr0.5O3-delta (y=0, 0.16, and 0.5) on the strong electron-phonon coupling present in LaFe0.5Cr0.5O3. The Franck-Condon effect in LaFe0.5Cr0.5O3, is not significantly affected by isovalent A-site substitution, despite the increasing orthorhombic distortion associated with decreasing A-site ionic radii. On the contrary, aliovalent Sr doping causes a rapid decrease in the Franck-Condon scattering. This shows that the strong electron-phonon coupling in these compounds is highly sensitive to local lattice and electronic decoherence but insensitive to global lattice distortions. Finally, a preliminary assignment of the A(g) and B-2g phonon modes in AFe(0.5)Cr(0.5)O(3) (A=La, Nd, and Gd) is made based on the present observations and published results for LaCrO3 and AMnO(3). The modes associated with oxygen octahedral tilt and bending vibrations are heavily influenced by the magnitude of the orthorhombic distortion.

  • 17.
    Andreasson, Jakob
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
    Holmlund, Joakim
    Singer, Stefan G.
    Knee, Christopher S.
    Rauer, Ralf
    Schulz, Benjamin
    Kall, Mikael
    Ruebhausen, Michael
    Eriksson, Sten-G
    Börjesson, Lars
    Lichtenstein, Alexander
    Electron-lattice interactions in the perovskite LaFe0.5Cr0.5O3 characterized by optical spectroscopy and LDA plus U calculations2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 7, 075103- p.Article in journal (Refereed)
    Abstract [en]

    We use resonance Raman scattering (incident photon energies between 1.8 and 4.13 eV), LDA+U calculations, spectroscopic ellipsometry, and oblique IR reflectivity to characterize the strong electron-phonon interactions in the disordered perovskite LaFe0.5Cr0.5O3. When the photon energy coincides with a Cr to Fe Mott-Hubbard transfer gap around 2.4 eV the electron-phonon interaction is manifested by a Franck-Condon effect with exceptional first-and higher order scattering of a local oxygen breathing mode. At higher incident energies we observe a superposition of Franck-Condon scattering and Frohlich interaction induced infrared active longitudinal optical two-phonon scattering activated mainly by O to Fe charge transfer. Our results establish LaFe0.5Cr0.5O3 as a model compound for research on electron-phonon interactions in strongly correlated complex systems and show that Franck-Condon scattering in complex solids is not limited to Jahn-Teller active compounds.

  • 18.
    Aperis, Alex
    et al.
    Department of Physics, National Technical University of Athens, Athens, Greece.
    Kotetes, P.
    Varelogiannis, G.
    Oppeneer, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Small-q phonon-mediated unconventional superconductivity in the iron pnictides2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 9, 092505- p.Article in journal (Refereed)
    Abstract [en]

    We report self-consistent calculations of the gap symmetry for iron-based high-temperature superconductors using realistic small-q phonon-mediated pairing potentials and four-band energy dispersions. When both electron and hole Fermi surface pockets are present, we obtain the nodeless s± state that was first encountered in a spin-fluctuation mechanism picture. Nodal s± as well as other gap structures such as dx2−y2, s±+dx2−y2, and even a p-wave triplet state, are accessible upon doping within our phononic mechanism. Our results resolve the conflict between phase-sensitive experiments reporting a gap changing sign, attributed previously only to a nonphononic mechanism, and isotope effect measurements proving the involvement of phonons in the pairing.

  • 19.
    Arapan, Sergiu
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    High-pressure phase transformations in carbonates2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 18, 184115- p.Article in journal (Refereed)
    Abstract [en]

    High-pressure phase transitions sequences in CaCO3, SrCO3, and BaCO3 are studied by first-principle electronic structure calculations. Each of the carbonates undergoes the aragonite to postaragonite phase transition with pressure in agreement with the experimental observation of Ono et al. However, the postaragonite to post-postaragonite phase transition, predicted by Oganov et al. and later observed in CaCO3, is unlikely to occur in SrCO3 and BaCO3. Hence, the concept that isostructural compounds will exhibit the same type of pressure-induced phase transitions has limitations. A change of the hybridization of the carbon atom from sp(2) to sp(3) within the Pmcn phase occurs in each of compounds, thus the carbonates are likely to transform at very high pressure to structures with tetrahedral CO4-4 carbonate group.

  • 20. Arapan, Sergiu
    et al.
    Simak, Sergei I.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Volume-dependent electron localization in ceria2015In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 12, 125108Article in journal (Refereed)
    Abstract [en]

    We have performed a numerical study of the process of electron localization in reduced ceria. Our results show that different localized charge distributions can be attained in a bulk system by varying the lattice parameter. We demonstrate that the effect of electron localization is mainly determined by lattice relaxation and an accurate account for the effects of electronic correlation is necessary to achieve localized charge distribution.

  • 21.
    Araujo, Moyses
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Blomqvist, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Scheicher, Ralph H.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Chen, Ping
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 17, 172101- p.Article in journal (Refereed)
    Abstract [en]

    We have employed ab initio molecular dynamics simulations in an attempt to study a temperature-induced order-disorder structural phase transformation that occurs in Li2NH at about 385 K. A structural phase transition was observed by us in the temperature range 300-400 K, in good agreement with experiment. This transition is associated with a melting of the cation sublattice (Li+), giving rise to a superionic phase, which in turn is accompanied by an order-disorder transition of the N-H bond orientation. The results obtained here can contribute to a better understanding of the hydrogen storage reactions involving Li2NH and furthermore broaden its possible technological applications toward batteries and fuel cells.

  • 22.
    Arhammar, C
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Araujo, Moyses
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia: First-principles calculations2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 11, 115208- p.Article in journal (Refereed)
    Abstract [en]

    First-principles theory within the supercell approach has been employed to investigate Al doping and intrinsic defects in monoclinic and cubic zirconia. The effect of oxygen chemical potential and Fermi level on the formation energy and on the defect concentration have been taken into account. The formation of oxygen vacancies is found to be energetically more favorable in the cubic than in the monoclinic phase under the same oxygen chemical potential and Fermi energy. In both phases, substitutional Al decays from neutral charge state into the charge state -1, with the transition energy just above to the top of the valence band. Our findings indicate that by confining the Fermi energy to the region between the middle of the band gap and the bottom of the conduction band, high Al solubility could be achieved, although formation of Al is likely followed by the formation of interstitial oxygen. Furthermore, the concentration of Al with charge state -1 along with the equilibrium Fermi energy have been calculated in a self-consistent procedure. Here, the possible compensating defects with the relevant charge states have been considered. The obtained concentrations of Al and oxygen vacancies follow the experimental trend but underestimates experimental data. When the formation of defect clusters, composed by two substitutional Al and one oxygen vacancy, are considered, good quantitative agreement with experimental values of both Al and oxygen vacancy concentration is achieved. The results suggest that defect clusters will be formed as a result of Al doping in cubic phase of ZrO2, whereas the concentration of defect clusters is negligible in the monoclinic phase, both in accordance with experiment.

  • 23.
    Arnalds, Unnar B.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Papaioannou, Evangelos Th.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Hase, Thomas P. A.
    Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.
    Raanaei, Hossein
    Department of Physics, Persian Gulf University, Bushehr 75168, Iran.
    Andersson, Gabriella
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Charlton, Timothy R.
    ISIS, Harwell Science and Innovation Campus, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Oxon OX11 0QX, United Kingdom.
    Langridge, Sean
    ISIS, Harwell Science and Innovation Campus, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Oxon OX11 0QX, United Kingdom.
    Hjörvarsson, Björgvin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Magnetic structure and diffracted magneto-optics of patterned amorphous multilayers2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 14, 144434-1-144434-8 p., 144434Article in journal (Refereed)
    Abstract [en]

    We present magneto-optical Kerr effect measurements of patterned arrays of Co68Fe24Zr8 / Al2O3 amorphous multilayers. The multilayers were patterned in two dimensions into two different arrangements of circular and ellipsoidal islands. Magnetization loops were recorded in a longitudinal geometry using both the specularly reflected beam as well as diffracted beams scattered off the patterned films. The magnetization of the patterned structures is significantly different from the magnetization of a continuous multilayer owing to the lateral confinement of the pattern and the introduction of additional dipolar coupling between the layers at the edges of the islands. By investigating the magnetic response at the different diffraction orders from the two different configurations of islands we are able to observe the magnetization at different length scales and determine the magnetic response of the circular and ellipsoidal islands individually.

  • 24.
    Arnalds, Unnar
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Hase, Thomas
    University of Warwick.
    Papaioannou, Evangelos
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Raanaei, Hossein
    Persian Gulf University.
    Abrudan, Radu
    Ruhr-Universitat Bochum.
    Charlton, Timothy
    ISIS, Rutherford Appleton Laboratory.
    Langridge, Sean
    ISIS, Rutherford Appleton Laboratory.
    Hjörvarsson, Björgvin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    X-ray resonant magnetic scattering from patterned multilayers2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 6, 064426- p.Article in journal (Refereed)
    Abstract [en]

    We report on x-ray resonant magnetic scattering from laterally patterned arrays of amorphous Co68Fe24Zr8/Al2O3 multilayers. The arrays are composed of circular and ellipsoidal elements which display distinct individual magnetic responses enabling the investigation of the dependence of the observed magnetization on the scattering condition. We focus our attention to special points in reciprocal space, relating to the lateral and perpendicular structure of the samples, thereby revealing the magnetic structure of the multilayered arrays. This allows a comparison of the observed magnetization under different scattering conditions to magneto-optical measurements. The scattering data are supported by micromagnetic simulations which further enhance our understanding of the intricate charge and magnetic scattering from three dimensional patterns.

  • 25. Asker, C
    et al.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Abrikosov, I. A.
    Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 21, 214112- p.Article in journal (Refereed)
    Abstract [en]

    The single-crystal and polycrystalline elastic constants and the elastic anisotropy in face-centered cubic and hexagonal close-packed FeNi alloys have been investigated at ultrahigh pressures by means of first-principles calculations using the exact muffin-tin orbitals method and the coherent-potential approximation. Comparisons with earlier calculations for pure Fe and experimental results are presented and discussed. We show that Ni alloying into Fe increases slightly the density and has very little effect on bulk moduli. Moreover, the relative decrease in c(44) elastic constant is much stronger in the hcp phase than in the fcc one. It is found that the elastic anisotropy is higher for face-centered cubic than for the hexagonal close-packed structure of FeNi, even though the face-centered cubic phase has a higher degree of symmetry. The anisotropy in face-centered cubic structure decreases with increasing nickel concentration while a very weak increase is observed for the hexagonal close-packed structure.

  • 26.
    Autieri, Carmine
    et al.
    CNR, SPIN, I-84084 Salerno, Italy.;Univ Salerno, Dipartimento Fis ER Caianiello, I-84084 Salerno, Italy.;Forschungszentrum Julich, IAS, D-52425 Julich, Germany..
    Cuoco, Mario
    CNR, SPIN, I-84084 Salerno, Italy.;Univ Salerno, Dipartimento Fis ER Caianiello, I-84084 Salerno, Italy..
    Noce, Canio
    CNR, SPIN, I-84084 Salerno, Italy.;Univ Salerno, Dipartimento Fis ER Caianiello, I-84084 Salerno, Italy..
    Structural and electronic properties of Sr2RuO4/Sr3Ru2O7 heterostructures2014In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 7, 075102Article in journal (Refereed)
    Abstract [en]

    We carry out first-principles calculations for Sr2RuO4/Sr3Ru2O7 superlattices. We show that such systems develop a significant structural rearrangement within the superlattice, which leads to a modification of the electronic structure close to the Fermi level. Compared with the pure Sr2RuO4 and Sr3Ru2O7 phases, we find that the positions of the peaks in the density of states close to the Fermi levels get shifted and renormalized in the spectral weight. Then, by means of the maximally localized Wannier functions approach, we determine the effective tight-binding parameters for Ru bands and used them to discuss the modification of the electronic structure and the collective behavior of superlattice with respect to the bulk phases.

  • 27. Azad, A. K.
    et al.
    Wikberg, J. Magnus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Eriksson, S. -G.
    Khan, A.
    Svedlindh, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Irvine, J. T. S.
    Spin-glass transition in a La-doped Sr2MnWO6 double perovskite2008In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 6, 064418- p.Article in journal (Refereed)
    Abstract [en]

    Polycrystalline Sr2-xLaxMnWO6 (x=0.25 and 0.5) materials have been prepared by a traditional solid state sintering method and studied by neutron powder diffraction (NPD) and magnetization measurements. Rietveld analysis of the temperature dependent NPD data shows that the compounds crystallize in monoclinic symmetry (space group P2(1)/n). The unit cell volume decreases with increasing La3+ concentration at the A site. The crystal structure contains alternating MnO6 and WO6 octahedra, considerably tilted due to the relative small size of the cations that occupy the A sublattice of the perovskite. ac and dc magnetization measurements show a destruction of the low temperature antiferromagnetic phase by electron doping through substitution of Sr2+ for La3+. The electron doping creates a mixed tungsten valence (W6+/W5+) resulting in a low temperature spin-glass state.

  • 28. Azad, A. K.
    et al.
    Wikberg, J. Magnus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Eriksson, S. -G.
    Khan, A.
    Svedlindh, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Irvine, J. T. S.
    Spin-glass transition in a La-doped Sr2MnWO6 double perovskite2008In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 6, 064418- p.Article in journal (Refereed)
    Abstract [en]

    Polycrystalline Sr2-xLaxMnWO6 (x=0.25 and 0.5) materials have been prepared by a traditional solid state sintering method and studied by neutron powder diffraction (NPD) and magnetization measurements. Rietveld analysis of the temperature dependent NPD data shows that the compounds crystallize in monoclinic symmetry (space group P2(1)/n). The unit cell volume decreases with increasing La3+ concentration at the A site. The crystal structure contains alternating MnO6 and WO6 octahedra, considerably tilted due to the relative small size of the cations that occupy the A sublattice of the perovskite. ac and dc magnetization measurements show a destruction of the low temperature antiferromagnetic phase by electron doping through substitution of Sr2+ for La3+. The electron doping creates a mixed tungsten valence (W6+/W5+) resulting in a low temperature spin-glass state.

  • 29.
    Azimi Mousolou, Vahid
    et al.
    Dept. of Mathematics, Faculty of Science, Univ. of Isfahan, Iran.
    Canali, Carlo M.
    School of Computer Science, Physics and Mathematics, Linnaeus Univ., Sweden.
    Sjöqvist, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Spin-electric Berry phase shift in triangular molecular magnets2016In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 94, no 23, 235423Article in journal (Refereed)
    Abstract [en]

    We propose a Berry phase effect on the chiral degrees of freedom of a triangular magnetic molecule. The phase is induced by adiabatically varying an external electric field in the plane of the molecule via a spin-electric coupling mechanism present in these frustrated magnetic molecules. The Berry phase effect depends on spin-orbit interaction splitting and on the electric dipole moment. By varying the amplitude of the applied electric field, the Berry phase difference between the two spin states can take any arbitrary value between zero and π, which can be measured as a phase shift between the two chiral states by using spin-echo techniques. Our result can be used to realize an electric-field-induced geometric phase-shift gate acting on a chiral qubit encoded in the ground-state manifold of the triangular magnetic molecule.

  • 30. Baldi, A.
    et al.
    Pálsson, Gunnar K.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Gonzalez-Silveira, M.
    Schreuders, H.
    Slaman, M.
    Rector, J. H.
    Krishnan, G.
    Kooi, B. J.
    Walker, G. S.
    Fay, M. W.
    Hjörvarsson, Björgvin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Wijngaarden, R. J.
    Dam, B.
    Griessen, R.
    Mg/Ti multilayers: Structural and hydrogen absorption properties2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 22, 224203- p.Article in journal (Refereed)
    Abstract [en]

    Mg-Ti alloys have uncommon optical and hydrogen absorbing properties, originating from a "spinodal-like" microstructure with a small degree of chemical short-range order in the atomic distribution. In the present study we artificially engineer short-range order by depositing Pd-capped Mg/Ti multilayers with different periodicities. Notwithstanding the large lattice mismatch between Mg and Ti, the as-deposited metallic multilayers show good structural coherence. On exposure to H-2 gas a two-step hydrogenation process occurs with the Ti layers forming the hydride before Mg. From in situ measurements of the bilayer thickness Lambda at different hydrogen pressures, we observe large out-of-plane expansions of Mg and Ti layers on hydrogenation, indicating strong plastic deformations in the films and a consequent shortening of the coherence length. On unloading at room temperature in air, hydrogen atoms remain trapped in the Ti layers due to kinetic constraints. Such loading/unloading sequence can be explained in terms of the different thermodynamic properties of hydrogen in Mg and Ti, as shown by diffusion calculations on a model multilayered systems. Absorption isotherms measured by hydrogenography can be interpreted as a result of the elastic clamping arising from strongly bonded Mg/Pd and broken Mg/Ti interfaces.

  • 31.
    Battiato, Marco
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Barbalinardo, G.
    Carva, Karel
    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.
    Beyond linear response theory for intensive light-matter interactions: Order formalism and ultrafast transient dynamics2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 4, 045117- p.Article in journal (Refereed)
    Abstract [en]

    Recently constructed radiation sources deliver brilliant, ultrashort coherent radiation fields with which the material's response can be investigated on the femtosecond to attosecond time scale. Here, we develop a theoretical framework for the interaction of the material's electrons with such intensive, short radiation pulses. Our theory is based on the time evolution of the electron density matrix, as defined through the Liouville-von Neumann equation. The latter equation is solved here within the framework of the response theory, incorporating the perturbing field in higher orders. An analytical tool, called the order notation, is developed, which permits the explicit calculation of the arising nth-order operatorial convolutions. As examples of the formalism, explicit expressions for several optical phenomena are worked out. Through the developed theory presented here, two fundamental results are achieved: first, the perturbing field to higher than linear orders is included in an elegant and compact way, allowing to treat highly brilliant light, and, second, the complete transient time response on the subfemtosecond scale is analytically provided, thus dropping the adiabatic approximation commonly made in standard linear response theory.

  • 32.
    Battiato, Marco
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Barbalinardo, G.
    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.
    Quantum theory of the inverse Faraday effect2014In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 1, 014413- p.Article in journal (Refereed)
    Abstract [en]

    We provide a quantum theoretical description of the magnetic polarization induced by intense circularly polarized light in a material. Such effect-commonly referred to as the inverse Faraday effect-is treated using beyond-linear response theory, considering the applied electromagnetic field as external perturbation. An analytical time-dependent solution of the Liouville-von Neumann equation to second order is obtained for the density matrix and used to derive expressions for the optomagnetic polarization. Two distinct cases are treated, the long-time adiabatic limit of polarization imparted by continuous wave irradiation, and the full temporal shape of the transient magnetic polarization induced by a short laser pulse. We further derive expressions for the Verdet constants for the inverse, optomagnetic Faraday effect and for the conventional, magneto-optical Faraday effect and show that they are in general different. Additionally, we derive expressions for the Faraday and inverse Faraday effects within the Drude-Lorentz theory and demonstrate that their equality does not hold in general, but only for dissipationless media. As an example, we perform initial quantum mechanical calculations of the two Verdet constants for a hydrogenlike atom and we extract the trends. We observe that one reason for a large inverse Faraday effect in heavy atoms is the spatial extension of the wave functions rather than the spin-orbit interaction, which nonetheless contributes positively.

  • 33.
    Battiato, Marco
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Carva, Karel
    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.
    Theory of laser-induced ultrafast superdiffusive spin transport in layered heterostructures2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 2, 024404- p.Article in journal (Refereed)
    Abstract [en]

    Femtosecond laser excitation of a ferromagnetic material creates energetic spin-polarized electrons that have anomalous transport characteristics. We develop a semiclassical theory that is specifically dedicated to capture the transport of laser-excited nonequilibrium (NEQ) electrons. The randomly occurring multiple electronic collisions, which give rise to electron thermalization, are treated exactly and we include the generation of electron cascades due to inelastic electron-electron scatterings. The developed theory can, moreover, treat the presence of several different layers in the laser-irradiated material. The derived spin-dependent transport equation is solved numerically and it is shown that the hot NEQ electron spin transport occurs neither in the diffusive nor ballistic regime, it is superdiffusive. As the excited spin majority and minority electrons in typical transition-metal ferromagnets (e.g., Fe, Ni) have distinct, energy-dependent lifetimes, fast spin dynamics in the femtosecond (fs) regime is generated, causing effectively a spin current. As examples, we solve the resulting spin dynamics numerically for typical heterostructures, specifically, a ferromagnetic/nonmagnetic metallic layered junction (i.e., Fe/Al and Ni/Al) and a ferromagnetic/nonmagnetic insulator junction (Fe or Ni layer on a large band-gap insulator as, e.g., MgO). For the ferromagnetic/nonmagnetic metallic junction where the ferromagnetic layer is laser-excited, the computed spin dynamics shows that injection of a superdiffusive spin current in the nonmagnetic layer (Al) is achieved. The injected spin current consists of screened NEQ, mobile majority-spin electrons and is nearly 90% spin-polarized for Ni and about 65% for Fe. Concomitantly, a fast demagnetization of the ferromagnetic polarization in the femtosecond regime is driven. The analogy of the generated spin current to a superdiffusive spin Seebeck effect is surveyed.

  • 34. Beiuseanu, F.
    et al.
    Horea, C.
    Macocian, E. -V
    Jurcut, T.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Chioncel, L.
    Absence of half-metallicity in defect-free digital magnetic heterostructures delta-doped with Cr and Mn2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 12, 125107- p.Article in journal (Refereed)
    Abstract [en]

    We present the results of combined density functional and many-body calculations of the electronic and magnetic properties of the defect-free digital ferromagnetic heterostructures obtained by doping GaAs with Cr and Mn. While the local-density approximation +U predicts half-metallicity in these defect-free delta-doped heterostructures, we demonstrate that local many-body correlations captured by dynamical mean-field theory induce within the minority-spin channel nonquasiparticle states just above E-F. As a consequence of the existence of these many-body states the half-metallic gap is closed and the carriers' spin polarization is significantly reduced. Below the Fermi level the minority-spin highest valence states are found to localize more on the GaAs layers, being independent of the type of electronic correlations considered. Thus, our results confirm the confinement of carriers in these delta-doped heterostructures, having a spin polarization that follows a different temperature dependence than the magnetization. We suggest that polarized hot-electron photoluminescence experiments might uncover evidence for the existence of many-body states within the minority-spin channel and elucidate their finite-temperature behavior.

  • 35. Belonoshko, A. B.
    et al.
    Davis, S.
    Rosengren, A.
    Ahuja, Rajeev
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Simak, S. I.
    Burakovsky, L.
    Preston, D. L.
    Xenon melting: Density functional theory versus diamond anvil cell experiments2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 5, 054114- p.Article in journal (Refereed)
    Abstract [en]

    We performed two-phase ab initio density functional theory based molecular dynamics simulations of Xe melting and demonstrated that, contrary to claims in the recent literature, the pressure dependence of the Xe melting curve is consistent with the corresponding-states theory as well as with the melting curve obtained earlier from classical molecular dynamics with a Xe pair potential. While at low pressure the calculated melting curve is in perfect agreement with reliable experiments, our calculated melting temperatures at higher pressures are inconsistent with those from the most recent diamond anvil cell experiment. We discuss a possible explanation for this inconsistency.

  • 36. Belonoshko, A. B.
    et al.
    Davis, S.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Lundow, P. H.
    Rosengren, A.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Properties of the fcc Lennard-Jones crystal model at the limit of superheating2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 76, no 6, 064121- p.Article in journal (Refereed)
    Abstract [en]

    The face-centered-cubic (fcc) Lennard-Jones (LJ) model can be considered as a representative model of a simple solid. We investigate the mechanism of melting at the limit of superheating in the fcc LJ solid by means of the procedure recently developed by us [Phys. Rev. B 73, 012201 (2006)]. Insight into the mechanism of melting was gained by studying diffusion and defects in the fcc LJ solid by means of molecular dynamics simulations. We found that the limit of superheating achieved by us is likely to be the highest so far. We also found that the size of the cluster which ignites the melting is very small (down to five to six atoms, depending on the size of the supercell) and closely correlates with the linear size of a supercell when the number of atoms varies between 500 and 13 500.

  • 37. Belonoshko, A. B.
    et al.
    Dorogokupets, P. I.
    Johansson, B.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Saxena, S. K.
    Koci, L.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ab initio equation of state for the body-centered-cubic phase of iron at high pressure and temperature2008In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 10, 104107- p.Article in journal (Refereed)
    Abstract [en]

    The solid inner core of the Earth consists mostly of iron. There is accumulating evidence that, at the extreme pressures and temperatures of the deep Earth interior, iron stabilizes in the body-centered-cubic phase. However, experimental study of iron at those conditions is very difficult at best. We demonstrate that our ab initio approach is capable of providing volumetric data on iron in very good agreement with experiment at low temperature and high pressure. Since our approach treats high-temperature effects explicitly, this allows us to count on similar precision also at high temperature and high pressure. We perform ab initio molecular-dynamics simulations at a number of volume-temperature conditions and compute the corresponding pressures. These points are then fitted with an equation of state. A number of parameters are computed and compared with existing data. The obtained equation of state for high pressure and temperature nonmagnetic body-centered-cubic phase allows the computation of properties of iron under extreme conditions of the Earth's inner core.

  • 38. Belonoshko, A. B.
    et al.
    Isaev, E. I.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Stability of the body-centered-tetragonal phase of Fe at high pressure: Ground-state energies, phonon spectra, and molecular dynamics simulations2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 21, 214102- p.Article in journal (Refereed)
    Abstract [en]

    It is well established that at a pressure of several megabars and low temperature Fe is stable in the hexagonal-close-packed (hcp) phase. However, there are indications that on heating a high-pressure hcp phase of Fe transforms to a less dense (open structure) phase. Two phases have been suggested as candidates for these high-temperature stable phases: namely, body-centered-cubic and body-centered-tetragonal (bct) phases. We performed first-principles molecular dynamics and phonon analysis of the bct Fe phase and demonstrated its dynamical instability. This allows us to dismiss the existence of the bct Fe phase under the high-pressure high-temperature conditions of the Earth's inner core.

  • 39. Belonoshko, Anatoly B.
    et al.
    Rosengren, Anders
    Burakovsky, Leonid
    Preston, L
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Melting of Fe and Fe0.9375Si0.0625 at Earth's core pressures studied using ab initio molecular dynamics2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 22, 220102- p.Article in journal (Refereed)
    Abstract [en]

    The issue of melting of pure iron and iron alloyed with lighter elements at high pressure is critical to the physics of the Earth. The iron melting curve in the relevant pressure range between 3 and 4 Mbar is reasonably well established from the theoretical point of view. However, so far no one attempted a direct atomistic simulation of iron alloyed with light elements. We investigate here the impact of alloying the body-centered cubic (bcc) Fe with Si. We simulate melting of the bcc Fe and Fe0.9375Si0.0625 alloy by ab initio molecular dynamics. The addition of light elements to the hexagonal-close-packed (hcp) iron is known to depress its melting temperature (T-m). We obtain, in marked contrast, that alloying of bcc Fe with Si does not lead to T-m depression; on the contrary, the T-m slightly increases. This suggests that if Si is a typical impurity in the Earth's inner core, then the stable phase in the core is bcc rather than hcp.

  • 40.
    Berggren, Peter
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Fransson, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Stability and chaos of a driven nanoelectromechanical Josephson junction2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 19, 195439- p.Article in journal (Refereed)
    Abstract [en]

    We consider the motion of and Josephson current through a mechanically oscillating superconducting island asymmetrically embedded in a Josephson junction. The electromechanical coupling is provided by distance-dependent tunneling rates between the electrodes and the island. The system asymmetry, resulting from the geometrical configuration, leads, for weak coupling, to an equation of the mechanical motion that reduces to the well-known Duffing equation. At zero bias voltage the island motion is determined by the homogenous Duffing equation that opens up two separate regions of solutions depending on the superconducting phases. The island either moves under influence of an anharmonic single-well potential or is governed by a double-well potential that allows for off-center oscillations. Under applied bias voltage the island equation of motion turns into a modified Duffing equation, with time-dependent coefficients, that demonstrate both quasiperiodic and chaotic behavior.

  • 41.
    Berggren, Peter
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Fransson, Jonas
    Theory of spin inelastic tunneling spectroscopy for superconductor-superconductor and superconductor-metal junctions2015In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 20, 205438Article in journal (Refereed)
    Abstract [en]

    We address the tunneling conductance and spin inelastic tunneling spectroscopy of localized paramagnetic moments in a superconducting environment, pertaining to recent measurements on Fe-octaethylporphyrin-chloride using superconducting scanning tunneling microscopy. We demonstrate that the Cooper pair correlations in the tip and substrate generate a finite uniaxial anisotropy field acting on the local spin moment, and we argue that this field may be a source for the observed changes in the conductance spectrum for decreasing distance between the scanning tunneling tip and the local magnetic moment. We make a side-by-side comparison between the superconductor-superconductor junction and normal-metal-superconductor junction, and find qualitative agreement between the two setups while quantitative differences become explicit. When simulating the effects of electron pumping, we obtain additional peaks in the conductance spectrum that can be attributed to excitations between higher-energy spin states. The transverse anisotropy field couples basis states of the local spin which opens for transitions between spin states that are otherwise forbidden by conservation of angular momentum. Finally, we explore the influences of temperature, which tend to enable in-gap transitions, and an external magnetic field, which enables deeper studies of the spin excitation spectrum. We especially notice the appearance of a low and high excitation peak on each side of the main coherence peak as an imprint of transitions between the Zeeman split ground states.

  • 42.
    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, 174409- p.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%.

  • 43.
    Bergman, Anders
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Magnetic moments of Fe clusters embedded in an Fe-Co alloy2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 10, 104422- p.Article in journal (Refereed)
    Abstract [en]

    Motivated by the search for high moment materials, we present first-principles calculations of the magnetic moments for Fe clusters embedded in an Fe-Co alloy as well as in a pure Co matrix. Both spin and orbital contributions have been calculated with the use of a real-space linear muffin-tin orbital method within the atomic sphere approximation. The cluster sizes considered range from 1 to 51 atoms. We find an enhancement of the spin moments of the atoms close to the interface between the cluster and the embedding matrix. The spin moment enhancement is decreasing with increasing Fe content in the surrounding matrix. The slightly lower magnetic moments for the Fe clusters embedded in the Fe rich matrices can nevertheless result in a material with an enhanced saturation magnetization due to the higher moments in the matrix. We argue that the largest average magnetic moments for embedded Fe clusters are obtained for an Fe0.5Co0.5 alloy in the matrix surrounding the clusters.

  • 44.
    Bergman, Anders
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Holmström, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Niklasson, A.M.N.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Frota-Pessôa, Sonia
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Magnetism of Fe clusters embedded in a Co matrix from first-principles theory2004In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 17, 174446- p.Article in journal (Refereed)
    Abstract [en]

    We have calculated spin and orbital moments for Fe clusters of sizes up to 700 atoms embedded as impurities in a bcc Co matrix. The calculations have been carried out using relativistic first-principles real-space density functional theory, and we have made a comparison with earlier experimental studies. For Fe atoms close to theFeCo interface, the spin moments are found to increase while atoms far from the interface exhibit bulklike moments. The Co moments remain essentially unchanged and close to the moment of bulk bcc Co. With increasing cluster size, the average moments of the cluster atoms decrease due to the decreased surface to volume ratio. The orbital moments of both Fe and Co are calculated to be small and they stay almost constant regardless of cluster size. Our results for spin moments agree with experimental data but the calculated orbital moments are slightly underestimated. A simplified model indicates that a compound of close-packed Fe clusters surrounded by Co show higher average total moments compared to bulk and multilayer systems with a similar concentration. This increase seems to disappear when cluster-cluster interactions are taken into account. The general trend is that for a given alloy concentration of FexCo1−x, clustering tends to lower the average magnetic moment compared to that of ordered structures and random alloys.

  • 45.
    Bergman, Anders
    et al.
    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.
    Klautau, Angela Burlamaqui
    Frota-Pessoa, Sonia
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Magnetic structures of small Fe, Mn, and Cr clusters supported on Cu(111): Noncollinear first-principles calculations2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 22, 224425- p.Article in journal (Refereed)
    Abstract [en]

    The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with noncollinear first-principles theory. Different geometries such as triangles, pyramids, and wires are considered and the cluster sizes have been varied between two and ten atoms. The calculations have been performed using a real-space linear muffin-tin orbital method. The Fe clusters are found to order ferromagnetically regardless of the cluster geometry. For Mn and Cr clusters, antiferromagnetic exchange interactions between nearest neighbors are found to cause collinear antiferromagnetic ordering when the geometry allows it. If the antiferromagnetism is frustrated by the cluster geometry, noncollinear ordering is found. A comparison between the calculated structures and ground states obtained from simplified Heisenberg Hamiltonians show that the exchange interaction varies for different atoms in the clusters as a result of the different local structure.

  • 46.
    Bergman, Anders
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Skubic, Björn
    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.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Delin, Anna
    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.
    Ultrafast switching in a synthetic antiferromagnetic magnetic random-access memory device2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 22, 224429- p.Article in journal (Refereed)
    Abstract [en]

    The dynamics of a synthetic antiferromagnet (a metallic trilayer) have been explored and are shown to exhibit ultrafast switching on a time scale of tens of ps. This conclusion is based on first-principles, atomistic spin dynamics simulations. The simulations are performed at finite temperature, as well as at T = 0 K (the macrospin limit), and we observe a marked temperature dependence of the switching phenomenon. It is shown that, to reach very high switching speeds, it is important that the two ferromagnetic components of the synthetic antiferromagnet have oppositely directed external fields to one another. Then a complex collaboration between precession switching of an internal exchange field and the damping switching of the external field occurs, which considerably accelerates the magnetization dynamics. We discuss a possible application of this fast switching as a magnetic random access memory device, which has as a key component intrinsic antiferromagnetic couplings and an applied Oersted field.

  • 47.
    Bergman, Anders
    et al.
    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.
    Bergqvist, Lars
    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.
    Hjörvarsson, Björgvin
    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 Theory.
    Magnon softening in a ferromagnetic monolayer: A first-principles spin dynamics study2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 14, 144416- p.Article in journal (Refereed)
    Abstract [en]

    We study the Fe/W(110) monolayer system through a combination of first-principles calculations and atomistic spin dynamics simulations. We focus on the dispersion of the spin-waves parallel to the [001] direction. Our results compare favorably with the experimental data of Prokop et al. [Phys. Rev. Lett. 102, 177206 (2009)] and correctly capture a drastic softening of the magnon spectrum, with respect to bulk bcc Fe. The suggested shortcoming of the itinerant electron model, in particular that given by density functional theory, is refuted. We also demonstrate that finite-temperature effects are significant, and that atomistic spin dynamics simulations represent a powerful tool with which to include these.

  • 48.
    Bergqvist, Lars
    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.
    Kudrnovsky, Josef
    Drchal, Vaclav
    Bergman, Anders
    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.
    Turek, Ilja
    Magnetic properties and disorder effects in diluted magnetic semiconductors2005In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 19, 195210- p.Article in journal (Refereed)
    Abstract [en]

    We present calculations of the exchange interactions and critical temperatures for several diluted magnetic semiconductor systems. It is shown that the exchange interactions are dominated by short-ranged interactions that have a strong directional dependence. Using a combination of first-principles calculations of the exchange interactions together with Monte Carlo simulations of the classical Heisenberg model, in which the positional disorder and spin fluctuations are properly included, the calculated critical temperatures are in good agreement with experimantal observations. It is shown that agreement between theory and experiment, as regards ordering temperatures, is obtained only when the magnetic atoms are randomly positioned in a simulation cell which proves that disorder effects play a very important role. The effect of strong electron-electron interaction has been studied by means of the LSDA+U scheme. We investigate in detail the nature of the anisotropic exchange interactions by means of a Fermi surface analysis.

  • 49.
    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, 205201- p.Article in journal (Refereed)
  • 50. Berner, G.
    et al.
    Glawion, S.
    Walde, J.
    Pfaff, F.
    Hollmark, H.M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Duda, Laurent-Claudius
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Paeterl, S.
    Richter, C.
    Mannhart, J.
    Sing, M.
    Claessen, R.
    LaAlO3/SrTiO3 oxide heterostructures studied by resonant inelastic x-ray scattering2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 24, 241405Article in journal (Refereed)
1234567 1 - 50 of 541
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf