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  • 351. Miao, Naihua
    et al.
    Sa, Baisheng
    Zhou, Jian
    Sun, Zhimei
    Blomqvist, Andreas
    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.
    First-principles investigation on the phase stability and chemical bonding of mInSb.nInTe phase-change random alloys2010In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 150, no 29-30, p. 1375-1377Article in journal (Refereed)
    Abstract [en]

    The phase stability and bond character of mInSb.nInTe (m = 1, n = 2 or 3) phase-change materials have been investigated by means of ab initio calculations. The results show that In3SbTe2 (IST312) is a metastable phase and is less stable than In4Sb1Te3 (IST413). IST312 will decompose into InSb and InTe as analyzed by formation energies. The chemical bonding in IST312 is rather inhomogeneous, i.e. strong and weak In-Sb or In-Te bonded pairs observed in IST312, which is similar to the available phase-change materials and may lead to its easy phase-change. While in IST413, the bond strengths of In-Sb or In-Te are identical. The present results will provide a fundamental understanding on the phase stability and chemical bonding of mInSb.nInTe (m = 1, n = 2 or 3) alloys and may be applied to develop new InSbTe based phase-change materials.

  • 352. Miao, Naihua
    et al.
    Sa, Baisheng
    Zhou, Jian
    Xu, Lihua
    Sun, Zhimei
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Investigation on Ge5-x Sb (x) Te-5 phase-change materials by first-principles method2010In: Applied Physics A: Materials Science & Processing, ISSN 0947-8396, E-ISSN 1432-0630, Vol. 99, no 4, p. 961-964Article in journal (Refereed)
    Abstract [en]

    The structure stability and chemical bonding of Ge5-x Sb (x) Te-5 (x=0,1,2) phase-change alloys were studied by ab initio calculations. By analyzing formation energies, density of states and electron localization function, we have shown that the chemical bonding character of Ge4Sb1Te5 is quite similar to that of GeTe and hence a NaCl crystalline state is expected. The introduction of extra electrons by Sb in Ge4Sb1Te5 and Ge3Sb2Te5 results in states at the Fermi Level. With increasing Sb contents as in Ge3Sb2Te5, the chemical bonding becomes rather inhomogeneous.

  • 353.
    Minakshi, M.
    et al.
    Murdoch Univ, Sch Engn & Informat Technol, Perth, WA, Australia.
    Watcharatharapong, Teeraphat
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Chakraborty, Sudip
    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.
    A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors2018In: APL MATERIALS, ISSN 2166-532X, Vol. 6, no 4, article id 047701Article in journal (Refereed)
    Abstract [en]

    Sustainable energy sources require an efficient energy storage system possessing excellent electrochemical properties. The better understanding of possible crystal configurations and the development of a new ternary metal oxide in molybdate composite as an electrode for hybrid capacitors can lead to an efficient energy storage system. Here, we reported a new ternary metal oxide in molybdate composite [(Mn1/3Co1/3Ni1/3)MoO4] prepared by simple combustion synthesis with an extended voltage window (1.8 V vs. Carbon) resulting in excellent specific capacity 35 C g−1 (58 F g−1) and energy density (50 Wh kg−1 at 500 W kg−1) for a two electrode system in an aqueous NaOH electrolyte. The binding energies measured for Mn, Co, and Ni 2p are consistent with the literature, and with the metal ions being present as M(II), implying that the oxidation states of the transition metals are unchanged. The experimental findings are correlated well through density functional theory based electronic structure calculations. Our reported work on the ternary metal oxide studies (Mn1/3Co1/3Ni1/3)MoO4 suggests that will be an added value to the materials for energy storage.

  • 354.
    Mir, Showkat H.
    et al.
    Cent Univ Gujarat, Sch Nano Sci, Sect 30, Gandhinagar 382030, India..
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wärnå, John
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Narayan, Som
    Maharaja Sayajirao Univ Baroda, Fac Sci, Dept Phys, Vadodara 390002, India..
    Jha, Prakash C.
    Cent Univ Gujarat, Ctr Appl Chem, Sect 30, Gandhinagar 382030, India..
    Jha, Prafulla K.
    Maharaja Sayajirao Univ Baroda, Fac Sci, Dept Phys, Vadodara 390002, India..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory2017In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, no 3, p. 687-692Article in journal (Refereed)
    Abstract [en]

    In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised density functional theory. We also explored the effect of van der Waals interactions on the surface-adsorbate interactions. Using the adsorption free energy of H-2 as an activity descriptor, we tuned the photocatalytic water splitting activity of PtS2 and WS2 by functionalizing the individual systems with different transition metals such as Ru, Rh, Pd, Ag, Ir, Au, and Hg. The density of states was calculated along with the band structure to find the effect of different dopants on the fundamental band gap, which is one of the primary parameters in the photocatalytic water splitting.

  • 355.
    Mir, Showkat H.
    et al.
    Cent Univ Gujarat, Ctr Nano Sci, Gandhinagar 382030, India..
    Jha, Prakash C.
    Cent Univ Gujarat, Sch Chem Sci, Gandhinagar 382030, India..
    Islam, Muhammed Shafiqul
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Banarjee, Amitava
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Luo, Wei
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Dabhi, Shweta D.
    Maharaja Krishnakumarsinhji Bhavnagar Univ, Dept Phys, Bhavnagar 364001, Gujarat, India..
    Jha, Prafulla K.
    Maharaja Sayajirao Univ Baroda, Dept Phys, Fac Sci, Vadodara 390002, India..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium2016In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, article id 29309Article in journal (Refereed)
    Abstract [en]

    In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young's modulus E, Poisson's ratio v, shear modulus G, anisotropy factor A and Pugh's ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.

  • 356.
    Modin, Anders
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Kvashnina, K. O.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Butorin, Sergei. M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Werme, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Nordgren, Joseph
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Arapan, Sergiu
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Fallberg, A.
    Ottosson, Mikael
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Electronic structure of Cu3N films studied by soft x-ray spectroscopy2008In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 23, p. 235212-Article in journal (Refereed)
    Abstract [en]

    Soft x- ray emission spectroscopy was used to characterize the electronic structure of seven copper nitride films, one synthesized with atomic layer deposition ( ALD) and six grown with chemical vapor deposition ( CVD) at different preparation temperatures. Interpretation of the x- ray emission spectra was supported by calculations of the electronic structure for bulk pure Cu3N and Cu3N with: an excess of Cu atoms, oxygen or carbon impurities, and N vacancies. The calculations are shown to describe the experimental spectra quite well. Analysis of the x- ray spectra suggests that films grown in copper rich environments and above a cut- off temperature of approximately 360 degrees C have a growing fraction of copper enriched areas, while films prepared below this temperature do not have these areas with excess copper.

  • 357. Music, D.
    et al.
    Sun, Z.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Schneider, Jochen M.
    Electronic structure of M2AlC(0001) surfaces (M = Ti, V, Cr)2006In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 18, no 39, p. 8877-8881Article in journal (Refereed)
    Abstract [en]

    We have studied the correlation between the valence electron configuration and the electronic structure of M2AlC(0001) surfaces (M = Ti, V, Cr) using ab initio calculations. Based on our surface energy data, we find that the Al termination is the most stable configuration. As the M valence electron population is increased, the surface energy increases. This can be understood by analysing the valence electron concentration induced changes of the electronic structure. Antibonding states are present as Ti is substituted by Cr in M2AlC(0001). These results are of relevance for vapour phase condensation as well as oxidation.

  • 358. Music, D.
    et al.
    Sun, Zhimei
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Schneider, J. M.
    Surface energy of M(2)AC(0001) determined by density functional theory (M = Ti, V, Cr; A = Al, Ga, Ge)2007In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 601, no 4, p. 896-899Article in journal (Refereed)
    Abstract [en]

    We have studied the correlation between the valence electron configuration and the electronic structure of M(2)AC(0001) surfaces (M = Ti, V, Cr; A = Al, Ga, Ge) by density functional theory. The A surface termination is the most stable configuration for all systems studied according to our surface energy data. As the M valence electron population is increased, the surface energy increases by 22% and 12% for A = Al and Ga, respectively, while it decreases by 29% for A = Ge. This can be understood by evaluating the valence electron concentration induced changes in the surface density of states. Antibonding surface Md-Ap states are present as Ti is substituted by Cr in M(2)AC(0001) for A = Al and Ga, while antibonding surface Md-Ap states are not present as Ti is substituted by Cr in M2GeC(0001).

  • 359. Music, Denis
    et al.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Schneider, Jochen M.
    Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods2006In: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 356, no 3, p. 251-254Article in journal (Refereed)
    Abstract [en]

    Using first-principles methods, we have studied the electronic structure and lattice dynamics of CaPd3B and compared them to isostructural MgNi3C- CaPd3B possesses less electronic states at the Fermi level, but more phonon modes at low frequencies, than MgNi3C. According to the phonon density of states, low frequency acoustic modes are dominated by Pd states, corresponding to Ni in MgNi3C. Furthermore, these Pd modes show soft phonons, which may be significant for second-order phase transitions. Based on the comparison to MgNi3C, we suggest that the properties of these two compounds may be similar.

  • 360.
    Nabi, Z.
    et al.
    Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Lab Catalysis & React Syst, Sidi Bel Abbes 22000, Algeria..
    Amari, S.
    Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria..
    Mecabih, S.
    Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria..
    Zaoui, A.
    Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria..
    Abbar, B.
    Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria..
    Bouhafs, B.
    Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Ferromagnetism in CdOX (X = Mn and N) with and without intrinsic point defects: A density functional theory2013In: RESULTS IN PHYSICS, ISSN 2211-3797, Vol. 3, p. 205-208Article in journal (Refereed)
    Abstract [en]

    The purpose of this study is to further understanding of the structural, electronic, magnetic properties of CdO doped with transition metal (Mn) and non metal element (N). The calculations are performed by the developed full-potential augmented plane wave plus local orbitals method within the spin density functional theory. As exchange-correlation potential we used the generalized gradient approximation (GGA) form. Moreover, the electronic structure study for our compounds was performed with and without oxygen deficiency. We treated the ferromagnetic and antiferromagnetic states and we found that all compounds are stable in the ferromagnetic structure, and all doped materials CdO:Mn and CdO: N adopt the half metallic character. In addition, we notice that the oxygen vacancy destroyed the ferromagnetism in N doped CdO, while Mn doped CdO becomes semiconductor.

  • 361.
    Nabi, Z.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ab initio calculation of elastic properties of solid He under pressure2005In: Physical Review B, Vol. 72, p. 172102-Article in journal (Refereed)
  • 362.
    Naqvi, S. Rabab
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hussain, T.
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
    Panigrahi, P.
    Hindustan Univ, Ctr Clean Energy & Nano Convergence CENCON, Madras, Tamil Nadu, India..
    Luo, Wei
    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. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping2017In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 7, no 14, p. 8598-8605Article in journal (Refereed)
    Abstract [en]

    We report, for the first time we believe, a detailed investigation on hydrogen storage efficiency of scandium (Sc) decorated boron carbide (BC3) sheets using spin-polarized density functional theory (DFT). We analyzed the energetics of Sc adsorption and explored the most favorable adsorption sites of Sc on BC3 sheets with 3.12%, 6.25%, and 12.5% coverage effects. Our investigations revealed that Sc strongly binds on pristine BC3 sheet, with a minimum binding energy of similar to 5 eV, which is robust enough to hinder Sc-Sc metal clustering. Sc, the lightest transition metal, adsorbs a large number of H-2 molecules per atom, resulting in a reasonable storage capacity. With 12.5% Sc-coverage, functionalized BC3 sheets could attain a H2 storage capacity of 5.5 wt% with binding energies suitable for a practical H-2 storage medium.

  • 363.
    Naqvi, Syeda Rabab
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hussain, T.
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
    Luo, Wei
    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.
    Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 14, p. 7667-7676Article in journal (Refereed)
    Abstract [en]

    We have performed first-principles calculations based on density functional theory to investigate the doping characteristics of 31 different adatoms on stanene monolayer, which includes the elements of alkali metals (AM), alkaline earth metals (AEM), transition metals (TMs), and groups III-VII. The most stable configurations of all the dopants have been explored by calculating and comparing binding energies of all the possible binding sites. To comment on the uniform distribution of adatoms on stanene, the adsorption energies (E-ads) of adatoms have been compared with their experimental cohesive energies (E-c,) in the bulk phase.A further comparison reveals that the binding energies of most of the studied adatoms on stanene are much stronger than other group IV monolayers. Apart from structural and binding characteristics, bond lengths, adatom adatom distance, charge-transfer mechanism, electronic properties, and work function have also been explored in pristine and doped monolayers. The strong adsorption of adatoms on stanene, tunable electronic properties, and formation of dumbbell structures in the case of AEM and TM shows that doped stanene sheets are worth further exploration.

  • 364.
    Naqvi, Syeda Rabab
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hussain, Tanveer
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Australia.
    Luo, Wei
    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. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, Stockholm, Sweden.
    Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials2018In: Nano Reseach, ISSN 1998-0124, E-ISSN 1998-0000, Vol. 11, no 7, p. 3802-3813Article in journal (Refereed)
    Abstract [en]

    A planar honeycomb monolayer of siligraphene (SiC7) could be a prospective medium for clean energy storage due to its light weight, and its remarkable mechanical and unique electronic properties. By employing van der Waals-induced first principles calculations based on density functional theory (DFT), we have explored the structural, electronic, and hydrogen (H-2) storage characteristics of SiC7 sheets decorated with various light metals. The binding energies of lithium (Li), sodium (Na), potassium (K), magnesium (Mg), calcium (Ca),scandium (Sc), and titanium (Ti) dopants on a SiC7 monolayer were studied at various doping concentrations, and found to be strong enough to counteract the metal clustering effect. We further verified the stabilities of the metallized SiC7 sheets at room temperature using ab initio molecular dynamics (MD) simulations. Bader charge analysis revealed that upon adsorption, due to the difference in electronegativity, all the metal adatoms donated a fraction of their electronic charges to the SiC7 sheet. Each partially charged metal center on the SiC(7)sheets could bind a maximum of 4 to 5 H-2 molecules. A high H-2 gravimetric density was achieved for several dopants at a doping concentration of 12.50%. The H-2 binding energies were found to fall within the ideal range of 0.2-0.6 eV. Based on these findings, we propose that metal-doped SiC7 sheets can operate as efficient H-2 storage media under ambient conditions.

  • 365.
    Naqvi, Syeda Rabab
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Rao, Gollu Sankar
    Univ Basel, Dept Phys, CH-4056 Basel, Switzerland..
    Luo, Wei
    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. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Hussain, Tanveer
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
    Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage2017In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 18, no 5, p. 513-518Article in journal (Refereed)
    Abstract [en]

    First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li2F, to study their hydrogen (H-2) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H-2 storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400K. On the other hand, Li2F molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H-2 molecules around the Li and Na atoms, with H-2 adsorption energies ranging from 0.20 to 0.28eV, which is desirable for an efficient H-2 storage material.

  • 366.
    Niklasson, Gunnar A
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials. Fasta tillståndets fysik.
    Ahuja, R
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Strömme, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials. Nanoteknologi och Funktionella material.
    Electronic states in intercalation materials studied by electrochemical techniques.2006In: Modern Phys. Lett.B, Vol. 20, p. 863-875Article in journal (Refereed)
  • 367.
    Niklasson, Gunnar A
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials. Fasta tillståndets fysik.
    Berggren, Lars
    Jonsson, A K
    Ahuja, R
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Skorodumova, N V
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Backholm, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials. Fasta tillståndets fysik.
    Strömme, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials. Nanoteknologi.
    Electrochemical studies of the electron states of disordered electrochromic oxides2006In: Solar Energy Materials & Solar Cells, Vol. 90, p. 385-394Article in journal (Refereed)
  • 368.
    Nisar, J
    et al.
    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.
    Peng, X
    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.
    Stability of ferromagnetic phase in Fe-doped AlH32009In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 85, no 6, p. 67006-Article in journal (Refereed)
    Abstract [en]

    We have carried out a systematic theoretical investigation of Fe-doped AlH3 to study its magnetic properties and to assess the stability of the ferromagnetic phase in this material. All calculations were performed using the projector augmented-wave method and generalized-gradient approximation (GGA) as well as GGA+U. The magnetic moment is found to be constant at 1.1 mu(B) per Fe-atom in the ferromagnetic configuration for distances between adjacent Fe atoms varying from 3.25 angstrom to 7.41 angstrom. We conclude that the ferromagnetic phase in Fe-doped AlH3 is stable both for near and far configurations of Fe. The stability of the ferromagnetic phase is due to the holes created by Fe-doping and the larger level splitting of the interacting gap states within the ferromagnetic phase. Copyright (C) EPLA, 2009

  • 369.
    Nisar, Jawad
    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.
    Equation of state (EOS) and collapse of magnetism in iron-rich meteorites at high pressure by first-principles calculations2010In: Physics of the Earth and Planetary Interiors, ISSN 0031-9201, E-ISSN 1872-7395, Vol. 182, no 3-4, p. 175-178Article in journal (Refereed)
    Abstract [en]

    We have calculated electronic and structure properties, equation of state (EOS) and collapse of magnetism of different meteoritic materials at high pressure using density functional theory (DFT). The fully optimization structures are obtained by minimization of the total energy and atomic forces of iron-rich materials, which are in good agreement with the experiment. Phase transition of Fe2P (C22 type structure) barringerite into Fe2P (C23 type structure) allabogdanite is calculated to be 26 GPa. Collapse of magnetism (high spin-low spin) of some iron-rich materials are described at various pressures. It has been observed that the optimized equilibrium volume has been changed due to transition of non-magnetic to magnetic material at high pressure, so EOS parameters have also been changed. EOS parameters such as bulk modulus (B-o and derivative of bulk modulus with respect to pressure (B-o') for magnetic and non-magnetic configurations have been calculated by fitting E-V curves with Birch-Murnaghan equation, which confirm the experimental results. (C) 2010 Elsevier B.V. All rights reserved.

  • 370.
    Nisar, Jawad
    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.
    Structure behavior and equation of state (EOS) of Ni2P and (Fe1 x Nix)2P (allabogdanite) from First-principles calculations2010In: Earth and Planetary Science Letters, ISSN 0012-821X, E-ISSN 1385-013X, Vol. 295, no 3-4, p. 578-582Article in journal (Refereed)
    Abstract [en]

    First-principles calculations have been performed to determine the equations of state (EOS) and structural parameters of Ni2P, NiP2 (Pyrite type) and Ni-doped Fe2P (allabogdanite) at high pressures. Ni2P (C22) is less compressible than hcp Fe, Fe2P (C22) and Fe2P (C23), because of its higher bulk modulus, found to be in good agreement with experimental results. Phase transition from C22 to C23 phase in Ni2P has not been observed up to 50 GPa. We have studied the structure parameters and the bulk modulus of (Fe1-x Ni-x)(2)P (allabogdanite) in the concentration range (x=0-0.187) of a stability region of allabogdanite phase. Bulk modulus of (Fe1-x Ni)(2)P (allabogdanite) slightly increases with increase in doping concentration up to 18.75%. The resulting bulk modulus, however, is between Fe2P and Ni2P. Bulk modulus of Ni-doped Fe2P (C23) with maximum possible doping concentration is found to be larger than pure Fe2P (C23) by 7.6%.

  • 371.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araujo, Carlos Moyses
    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.
    Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations2011In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 98, no 8, p. 083115-Article in journal (Refereed)
    Abstract [en]

    Adsorption of water molecules on stoichiometric and defective surfaces of rutile TiO2 nanowire oriented along the [(1) over bar 10] direction is investigated using density function theory calculations. We have investigated, in particular, O and Ti vacancies where energetic, structural, and electronic properties were evaluated. It was found that the water molecules interacting with O-vacancy undergo spontaneous dissociation, forming hydroxyl groups bound to Ti atoms and other OH groups formed by surface O and H-water. The same is not found in the case of perfect and Ti-vacancy containing nanowire. This dissociation of water molecules is due to charge transfer from neighboring Ti atom, which is polarized due to the O-vacancy.

  • 372.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
    Araújo, C. Moysés
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
    Structural, electronic and energetic properties of water adsorbed on beta-Si3N4 (0001) surface: First-principles calculations2010In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 604, no 5-6, p. 617-622Article in journal (Refereed)
    Abstract [en]

    Structural, energetic and electronic properties of water molecules adsorbed on beta-Si3N4 (0 00 1) surface, at various coverages, are investigated using density functional theory. At low coverages (0 <= 0.5), it is found that all H2O molecules undergo spontaneous dissociation forming hydroxyl (OH) and imino (NH) groups where the reactive sites are identified, a result shown for the first time using ab initio theory. For higher coverages (0 > 0.5), only partial dissociation takes place where some of the molecules stay intact being bound via H-bond in good agreement with experimental findings. The driving force for the water dissociation has been identified to be dangling bonds on lower coordinated N and Si surface atoms showing that not all surface atoms are reactive corroborating with previous experimental findings. (C) 2010 Elsevier B.V. All rights reserved.

  • 373.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jiang, Xue
    Pathak, Biswarup
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Zhao, Jijun
    Kang, Tae Won
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Semiconducting allotrope of graphene2012In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 23, no 38, p. 385704-Article in journal (Refereed)
    Abstract [en]

    From first-principles calculations, we predict a planar stable graphene allotrope composed of a periodic array of tetragonal and octagonal (4, 8) carbon rings. The stability of this sheet is predicted from the room-temperature molecular dynamics study and the electronic structure is studied using state-of-the-art calculations such as the hybrid density functional and the GW approach. Moreover, the mechanical properties of (4, 8) carbon sheet are evaluated from the Young's modulus and intrinsic strength calculations. We find this is a stable planar semiconducting carbon sheet with a bandgap between 0.43 and 1.01 eV and whose mechanical properties are as good as graphene's.

  • 374.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Pathak, Biswarup
    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.
    Screened hybrid density functional study on Sr2Nb2O7 for visible light photocatalysis2012In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 100, no 18, p. 181903-Article in journal (Refereed)
    Abstract [en]

    The electronic structure of pure Sr2Nb2O7 and its electronic band position are being aligned with respect to the water oxidation/reduction potential level using hybrid functional (HSE06) theory. The experimental band gap (3.90 eV) of pure Sr2Nb2O7 can be reproduced (3.92 eV) using this level of theory. The cationic-anionic co-doping (Mo-N) in layered perovskite Sr2Nb2O7 structure reduces the band gap significantly, and its electronic band position is excellent for the visible-light photocatalysis. The respective cationic and anionic mono-doped systems create an occupied or unoccupied impurity states in the band gap, which can reduce the efficiency of the photocatalysis.

  • 375.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Pathak, Biswarup
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wang, Baochang
    Kang, Tae Won
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis2012In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 14, no 14, p. 4891-4897Article in journal (Refereed)
    Abstract [en]

    The band gap reduction and effective utilization of visible solar light are possible by introducing the anionic hole–hole mediated coupling in Sr2Nb2O7. By using the first principles calculations, we have investigated the mono- and co-anionic doping (S, N and C) in layered perovskite Sr2Nb2O7 for the visible-light photocatalysis. Our electronic structure and optical absorption study shows that the mono- (N and S) and co-anionic doped (N–N and C–S) Sr2Nb2O7 systems are promising materials for the visible light photocatalysis. The calculated binding energies show that if the hole–hole mediated coupling could be introduced, the co-doped systems would be more stable than their respective mono-doped systems. Optical absorption curves indicate that doping S, (N–N) and (C–S) in Sr2Nb2O7 can harvest a longer wavelength of the visible light spectrum as compared to the pure Sr2Nb2O7 for efficient photocatalysis.

  • 376.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Peng, Xiangyang
    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.
    Origin of ferromagnetism in molybdenum dioxide from ab initio calculations2010In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 1, p. 012402-Article in journal (Refereed)
    Abstract [en]

    We have performed spin-polarized calculations of the unexpected ferromagnetism in ultrathin films of molybdenum dioxide (MoO2) within the framework of density-functional theory. It is found that the ideal bulk MoO2 is metallic and nonmagnetic. Bulk MoO2 with Mo vacancy, O vacancy, Mo interstitial, or O interstitial remains to be nonmagnetic. Using slab calculation, we observed ferromagnetism in both oxygen-rich and -poor MoO2 (100) surfaces with average surface magnetic moment 1.53 and 0.69(mu B) per surface Mo atom, respectively. The partial density of states of surface Mo atom at the Fermi level (E-F) is much larger than that of the Mo atom in the center of the slab and in bulk MoO2, which indicates that ferromagnetism in surface (100) is due to Stoner instability. Enrichment of oxygen at the surface is found to be more favorable for ferromagnetism in MoO2 (100). The 2p states of surface oxygen atoms are significantly hybridized with the 4d states of Mo atoms and are appreciably spin polarized.

  • 377.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Peng, Xiangyang
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kang, T. W.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Stabilizing the defect-induced dilute magnetic semiconductors: Li-doping in GaN with Ga vacancies2011In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 93, no 5, p. 57006-Article in journal (Refereed)
    Abstract [en]

    By means of first-principles calculations, we have investigated the effects of various Li-doping on the exchange interaction and the formation energy in bulk GaN with Ga vacancies. Although the Ga vacancies can induce ferromagnetism in GaN, their formation energy is rather high. Our calculations show that Li-doping can effectively tune the formation energy of Ga vacancies. It is revealed that the stabilizing effect depends on whether the number of holes is increased or decreased after Li-doping. When Li atoms substitutes for N atoms or occupies the interstitial sites, the holes are reduced and the formation energy of Ga vacancies is lowered. In contrast, Li substituting for Ga generates additional holes in the system, leading to an enhancement of the formation energy of Ga vacancies and making the system less stable.

  • 378.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Silva, Luciana Almeida
    Instituto de Quimica, Universidade Federal da Bahia.
    Almeida, Cristiane Gomes
    Instituto de Quimica, Universidade Federal da Bahia.
    Mascarenhas, Artur José Santos
    Instituto de Quimica, Universidade Federal da Bahia.
    Wang, Baochang
    Department of Materials and Engineering, Royal Institute of Technology (KTH).
    Araújo, Carlos Moysés
    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.
    Pepe, Iuri
    Instituto de Física, Universidade Federal da Bahia.
    Almeida, Jailton Souza de
    Instituto de Física, Universidade Federal da Bahia.
    Silva, Antonio Ferreira da
    Instituto de Física, Universidade Federal da Bahia.
    Study of electronic and optical properties of BiTaO4 for photocatalysis2012In: Physica Status Solidi. C, Current topics in solid state physics, ISSN 1610-1634, E-ISSN 1610-1642, Vol. 9, no 7, p. 1593-1596Article in journal (Refereed)
    Abstract [en]

    We present the optical absorption spectrum of BiTaO4 using the photo acoustic spectroscopy (PAS) technique and first principle approach. Band gap have been estimated 2.65 and 2.45 eV using PAS method and DFT calculations, respectively. Position of reduction and oxidation level with respect to vacuum level are identified, which shows that BiTaO4 can be used as photocatalyst for hydrogen production. Electronic structure is explained by plotting total density of states (TDOS).

  • 379.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wang, B. C.
    Pathak, Biswarup
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kang, T. W.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mo- and N-doped BiNbO(4) for photocatalysis applications2011In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 99, no 5, p. 051909-Article in journal (Refereed)
    Abstract [en]

    The electronic structure of pure BiNbO(4) has been calculated and their electronic band positions have been aligned with respect to the water oxidation/reduction potential. The effect of cationic (Mo), anionic (N), and co-doping (Mo-N) on BiNbO(4) has been studied and discussed with respect to the standard redox potential levels. Our results show that co-doping of Mo and N in BiNbO(4) reduces the band gap up to 31.8%, thus making it a potential candidate for the photocatalysis of water for hydrogen production. The relative stability between the mono-and co-doped BiNbO(4) materials show that co-doped material is more stable and feasible in comparison to the mono-doped materials.

  • 380.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wang, Baochang
    Araujo, Carlos Moyses
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    da Silva, Antonio Ferreira
    Kang, Tae Won
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations2012In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 37, no 4, p. 3014-3018Article in journal (Refereed)
    Abstract [en]

    We have shown the effect of mono and co-doping of non-metallic anion atoms on the electronic structure in BiTaO4 using the first-principles method. It can improve the photocatalytic efficiency for hydrogen production in the presence of visible sunlight. It is found that the band gap of BiTaO4 has been reduced significantly up to 54% with different nonmetallic doping. Electronic structure analysis shows that the doping of nitrogen is able to reduce the band gap of BiTaO4 due to the impurity N 2p state at the upper edge of the valence band. In case of C or C-S doped BiTaO4, double occupied (filled) states have been observed deep inside the band gap of BiTaO4. The large reduction of band gap has been achieved, which increases the visible light absorption. These results indicate that the doping of non-metallic element in BiTaO4 is a promising candidate for the photocatalyst due to its reasonable band gap.

  • 381.
    Nisar, Jawad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Århammar, Cecilia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jämstorp, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Optical gap and native point defects in kaolinite studied by the GGA-PBE, HSE functional, and GW approaches2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 7, p. 075120-Article in journal (Refereed)
    Abstract [en]

    The electronic structure of kaolinite with and without intrinsic defects has been studied by the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) functionals and by the G(0)W(0) approach. The band gap of defect-free kaolinite was estimated to between 6.2 and 8.2 eV. Analysis of the formation energy of native point defects in kaolinite was carried out under different growth conditions. When the PBE defect formation energy as a function of temperature is considered, the hydroxyl vacancy is compensated by a hydrogen vacancy at a formation energy of 0.45 eV at oxygen-rich and hydrogen-poor conditions. The hydroxyl vacancy acts as a donor whereas the hydrogen vacancy acts as an acceptor, both inducing states in the band gap. The HSE06 hybrid functional increases the defect formation energy and tends to localize and move these states away from the band edges, as compared to the other two methods. Our results imply that intrinsic defects will tune the band gap of kaolinite and influence properties related to its band structure such as the cation retention capability and drug release.

  • 382.
    Nisar, Jawat
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Topalian, Zareh
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    De Sarkar, Abir
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Österlund, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    TiO2‑Based Gas Sensor: A Possible Application to SO22013In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 5, no 17, p. 8516-8522Article in journal (Refereed)
    Abstract [en]

    Fixation of SO2 molecules on anatase TiO2 surfaceswith defects have been investigated by first-principles densityfunctional theory (DFT) calculations and in situ Fourier transforminfrared (FTIR) surface spectroscopy on porous TiO2 films. Intrinsicoxygen-vacancy defects, which are formed on TiO2(001) andTiO2(101) surfaces by ultraviolet (UV) light irradiation and atelevated temperatures, are found to be most effective in anchoringthe SO2 gas molecules to the TiO2 surfaces. Both TiO2(101) andTiO2(001) surfaces with oxygen vacancies are found to exhibit higherSO2 adsorption energies in the DFT calculations. The adsorptionmechanism of SO2 is explained on the basis of electronic structure,charge transfer between the molecule and the surface, and the oxidation state of the adsorbed molecule. The theoretical findingsare corroborated by FTIR experiments. Moreover, the (001) surface with oxygen vacancies is found to bind SO2 gas moleculesmore strongly, as compared to the (101) surface. Higher concentration of oxygen vacancies on the TiO2 surfaces is found tosignificantly increase the adsorption energy. The results shed new insight into the sensing properties of TiO2-based gas sensors

  • 383. O'Byrne, Justin P.
    et al.
    Li, Zhonglai
    Tobin, Joseph M.
    Larsson, J. Andreas
    Larsson, Peter
    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.
    Holmes, Justin D.
    Growth of Carbon Nanotubes from Heterometallic Palladium and Copper Catalysts2010In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 114, no 18, p. 8115-8119Article in journal (Refereed)
    Abstract [en]

    Bamboo-structured carbon nanotubes (BCNTs) were synthesized with MgO-supported Pd and Cu catalysts, doped with either Mo or W, by the catalytic chemical vapor decomposition of methane. No nanotubes were observed to grow from the catalysts in the absence of the dopant metals. Additionally, the level of dopant in the catalysts was found to strongly affect the morphology of carbon produced. Amorphous carbon was generated on a 10 wt % Cu/5 wt % W (2:1) catalyst, while BCNTs were produced on 20 wt % Cu/5 wt W (4:1) and a 30 wt % Cu/5 wt W (6:1) catalysts. A pure Pd catalyst produced carbon nanofibres (CNFs), while BCNTs were able to grow from Pd/Mo catalysts. Density functional theory simulations show that the composite Cu/W and Pd/Mo bimetallic particles which generated BCNTs have similar binding energies to carbon, and comparable to metals such as Fe, Co, and Ni which are traditionally used to grow CNTs by chemical vapor deposition.

  • 384.
    Orthaber, Andreas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Löfås, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Theoretical Physics.
    Öberg, Elisabet
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wallner, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Jafri, S.Hassan M
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Santoni, Marie-Pierre
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Ahuja, Rajeev
    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.
    Ottosson, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Ott, Sascha
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Cooperative Gold Nanoparticle Stabilization by Acetylenic Phosphaalkenes2015In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 54, no 36, p. 10634-10638Article in journal (Refereed)
  • 385. Osorio-Guillen, J.M.
    et al.
    Simak, S.I.
    Wang, Y.
    Johansson, Börje
    Ahuja, Rajeev
    Bonding and elastic properties of superconducting MgB$_2$2002In: Solid State Communications, ISSN 0038-1098, Vol. 123, no 6-7, p. 257-262Article in journal (Refereed)
  • 386.
    Osorio-Guillén, J. M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ahuja, Rajeev
    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.
    Structural phase transitions in heavy alkali metal under pressure2004In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 5, no 9, p. 1411-11415Article in journal (Refereed)
    Abstract [en]

    We performed a theoretical study of the crystal structures of cesium and rubidium under high compressions. Our results confirm the recent high-pressure experimental observations of new complex crystal structures for the Cs III and Rb III phases. The calculated transition pressures agree extremely well with the measured data. Thus, it is now certain that the famous isostructural phase transition in cesium is actually a new crystallographic phase transition. A d-orbital occupation number of about 0.52 is crucial for the occurrence of these complex structures.

  • 387.
    Osorio-Guillén, J. M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Simak, S. I.
    Wang, Y.
    Johansson, Börje
    Ahuja, Rajeev
    Bonding and elastic properties of superconducting MgB22002In: Sol. Stat. Comm., Vol. 123, p. 257-Article in journal (Refereed)
  • 388.
    Oubelkacem, A.
    et al.
    Univ Moulay Ismail, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
    Benhouria, Y.
    Univ Moulay Ismail, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
    Essaoudi, I.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Moulay Ismail, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco.
    Ainane, Abdelmajid
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Moulay Ismail, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst LP2MS,Unite Associe, BP 11201, Meknes, Morocco;Max Planck Inst Phys Complexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire2018In: Physica. B, Condensed matter, ISSN 0921-4526, E-ISSN 1873-2135, Vol. 549, p. 82-86Article in journal (Refereed)
    Abstract [en]

    In this work, the mixed spin Ising nanowire model consisting of a spin-1 ferromagnetic core, which is surrounded by a spin-1/2 ferromagnetic surface shell is studied in the presence of magnetic and crystal fields using of the Monte Carlo (MC) Simulations based on the heat bath algorithm. We assume that the exchange interaction between two nearest-neighbor spins at the surface shell and the core is antiferromagnetic. We have examined the effects of the surface and the crystal field on the critical and compensation temperatures. The thermodynamic properties, the hysteresis behaviors are also studied. For appropriate values of the system parameters, the compensation point and multi-loops are found.

  • 389. Oubelkacem, A.
    et al.
    Essaoudi, I.
    Ainane, A.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Dujardin, F.
    The Magnetic Properties of Multi-surface Transverse Ferroelectric Ising Thin Films2015In: Journal of Superconductivity and Novel Magnetism, ISSN 1557-1939, E-ISSN 1557-1947, Vol. 28, no 3, p. 877-883Article in journal (Refereed)
    Abstract [en]

    The effective field theory (EFT) based on the transverse Ising model (TIM) is used to study the layer and average polarizations of multi-surface ferroelectric thin film. The effects of the transverse fields and the exchange interactions on the polarization are discussed. It is obvious that the polarizations are affected explicitly by the TIM parameters, and the larger the exchange interactions, the larger the layer and average polarizations. Our theoretical predictions may be a reference for future work in studying the phase transition properties of ferroelectric thin films.

  • 390. Oubelkacem, A.
    et al.
    Essaoudi, I.
    Ainane, Abdelmajid
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Dujardin, F.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Effect of Seeding Layers on Hysteresis Loops and Phase Transition of the Ferroelectric Thin Film2015In: Ferroelectrics (Print), ISSN 0015-0193, E-ISSN 1563-5112, Vol. 478, no 1, p. 1-10Article in journal (Refereed)
    Abstract [en]

    The hysteresis loops and the transition properties of a ferroelectric (FE) thin film with seeding layers are studied using the effective field theory with a probability distribution technique that accounts for the self-spin correlation functions. The effect of the interaction parameters for the seeding layer on the hysteresis loops and phase diagram are also examined. We calculated the critical temperature and the polarization of the FE thin film for different seeding layer structures. We find that the seeding layer can greatly increase the Curie temperature and the polarization of the whole FE thin film. The hysteresis loops are obtained for some typical value of the exchange interaction and the transverse field for a film with one or two seeding layers.

  • 391.
    Ouyang, Tianhong
    et al.
    Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China.;Shandong Univ, Suzhou Inst, Jinan, Shandong, Peoples R China..
    Qian, Zhao
    Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China.;Shandong Univ, Suzhou Inst, Jinan, Shandong, Peoples R China..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Liu, Xiangfa
    Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China.;Shandong Univ, Suzhou Inst, Jinan, Shandong, Peoples R China..
    First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets2018In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 439, p. 196-201Article in journal (Refereed)
    Abstract [en]

    The optimized atomic structures, energetics and electronic structures of toxic gas CO adsorption systems on pristine, C-doped and N-vacancy defected h-AlN nanosheets respectively have been investigated using Density functional theory (DFT-D2 method) to explore their potential gas detection or sensing capabilities. It is found that both the C-doping and the N-vacancy defect improve the CO adsorption energies of AlN nanosheet (from pure -3.847 eV to -5.192 eV and -4.959 eV). The absolute value of the system band gap change induced by adsorption of CO can be scaled up to 2.558 eV or 1.296 eV after C-doping or N-vacancy design respectively, which is evidently larger than the value of 0.350 eV for pristine material and will benefit the robustness of electronic signals in potential gas detection. Charge transfer mechanisms between CO and the AlN nanosheet have been presented by the Bader charge and differential charge density analysis to explore the deep origin of the underlying electronic structure changes. This theoretical study is proposed to predict and understand the CO adsorption properties of the pristine and defected h-AlN nanosheets and would help to guide experimentalists to develop better AlN-based two-dimensional materials for efficient gas detection or sensing applications in the future.

  • 392.
    Ouyang, Tianhong
    et al.
    Shandong Univ, State Key Lab Crystal Mat, Suzhou Inst Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat,Min, Jinan, Shandong, Peoples R China.
    Qian, Zhao
    Shandong Univ, State Key Lab Crystal Mat, Suzhou Inst Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat,Min, Jinan, Shandong, Peoples R China.
    Hao, Xiaopeng
    Shandong Univ, State Key Lab Crystal Mat, Suzhou Inst Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat,Min, Jinan, Shandong, Peoples R China.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Liu, Xiangfa
    Shandong Univ, State Key Lab Crystal Mat, Suzhou Inst Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat,Min, Jinan, Shandong, Peoples R China.
    Effect of defects on adsorption characteristics of AlN monolayer towards SO2 and NO2: Ab initio exposure2018In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 462, p. 615-622Article in journal (Refereed)
    Abstract [en]

    Density functional theory (DFT) calculations have been employed to explore the adsorption properties of pristine and vacancy-defective AlN monolayer towards SO2 and NO2 in terms of their adsorption energies and electronic structures. The calculations with van der Waals effect are performed to study the binding mechanism of pristine and vacancy-defective AlN nanosheet with SO2 and NO2. Three types of vacancy defects are considered including Al-monovacancy, N-monovacancy and divacancy. The adsorption energies of vacancy-defective AlN monolayer towards SO2 and NO2 are found to be much higher than that of pristine nanosheet. The equilibrium adsorption sites and configurations of the gas molecules on AlN nanosheets are determined. The Bader charge transfer analysis reveals that a considerable amount of charge is transferred from the vacancy-defective AlN nanosheets to the gases leading to the increase of adsorption energies. The results of difference charge densities, band structures, electronic density of states and work function further give insight into adsorption energies. The dramatical changes of electronic band structures after gas interaction suggest the excellent adsorption properties of vacancy-defective AlN monolayer towards SO2 and NO2.

  • 393. Owens, Frank J.
    et al.
    Gupta, Amita
    Rao, K. V.
    Iqbal, Zafar
    Guillen, J. M. Osorio
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Guo, J. -H
    Unusual room temperature ferromagnetism in bulk sintered GaP doped with copper2007In: IEEE transactions on magnetics, ISSN 0018-9464, E-ISSN 1941-0069, Vol. 43, no 6, p. 3043-3045Article in journal (Refereed)
    Abstract [en]

    Robust room temperature ferromagnetism is obtained in single phase Gallium Phosphide doped with Cu2+ prepared by simple solid state reaction route. The saturation magnetization at 300 K is 1.5 x 10(-2) emu/g and the coercivity was found to be 125 Oe. A strong ferromagnetic resonance signal confirms the long range magnetic order which persists to temperatures as high as 739 K. X-ray absorption spectroscopy (XAS) indicate that Cu is in a +2 state. Ab initio calculations also show that the ferromagnetic ordering is energetically favorable in Cu doped GaP. When the spin-orbit coupling is included we get an enhanced total magnetic moment of 0.31 mu(B) with a local moment on Cu 0.082 and on P 0.204 mu(B). per atom.

  • 394.
    Ozaki, N.
    et al.
    Osaka Univ, Grad Sch Engn, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan.;Osaka Univ, Photon Pioneers Ctr, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan..
    Nellis, W. J.
    Harvard Univ, Dept Phys, Cambridge, MA 02138 USA..
    Mashimo, T.
    Kumamoto Univ, Shock Wave & Condensed Matter Res Ctr, Kumamoto 8608555, Japan..
    Ramzan, Muhammad
    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. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Kaewmaraya, Thanayut
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kimura, T.
    Ehime Univ, Geodynam Res Ctr, Matsuyama, Ehime 7908577, Japan..
    Knudson, M.
    Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.;Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA..
    Miyanishi, K.
    Osaka Univ, Photon Pioneers Ctr, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan..
    Sakawa, Y.
    Osaka Univ, Inst Laser Engn, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan..
    Sano, T.
    Osaka Univ, Inst Laser Engn, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan..
    Kodama, R.
    Osaka Univ, Grad Sch Engn, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan.;Osaka Univ, Photon Pioneers Ctr, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan.;Osaka Univ, Inst Acad Initiat, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan..
    Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals2016In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, article id 26000Article in journal (Refereed)
    Abstract [en]

    Materials at high pressures and temperatures are of great current interest for warm dense matter physics, planetary sciences, and inertial fusion energy research. Shock-compression equation-of-state data and optical reflectivities of the fluid dense oxide, Gcl(3)Ga(5)O(12) (GGG), were measured at extremely high pressures up to 2.6TPa (26 Mbar) generated by high-power laser irradiation and magnetically driven hypervelocity impacts. Above 0.75TPa, the GGG Hugoniot data approach/reach a universal linear line of fluid metals, and the optical reflectivity most likely reaches a constant value indicating that GGG undergoes a crossover from fluid semiconductor to poor metal with minimum metallic conductivity (MMC). These results suggest that most fluid compounds, e.g., strong planetary oxides, reach a common state on the universal Hugoniot of fluid metals (UHFM) with MMC at sufficiently extreme pressures and temperatures. The systematic behaviors of warm dense fluid would be useful benchmarks for developing theoretical equation-of-state and transport models in the warm dense matter regime in determining computational predictions.

  • 395.
    Pandey, Kavita
    et al.
    Pandit Deendayal Petr Univ, Sch Technol, Gandhinagar 382007, India..
    Singh, Deobrat
    SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India..
    Gupta, S. K.
    St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India..
    Yadav, Pankaj
    Pandit Deendayal Petr Univ, Sch Technol, Gandhinagar 382007, India..
    Sonvane, Yogesh
    SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India..
    Lukacevic, Igor
    Josip Juraj Strossmayer Univ Osijek, Dept Phys, Osijek 31000, Croatia..
    Kumar, Manjeet
    Incheon Natl Univ, Dept Elect Engn, Incheon 406772, South Korea..
    Kumar, Manoj
    Pandit Deendayal Petr Univ, Sch Technol, Gandhinagar 382007, India..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer2018In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 45, p. 287-297Article in journal (Refereed)
    Abstract [en]

    In the present article, the detailed analyses of interface properties and device performance of inorganic perovskite CaMnO3-based buffer layer hybrid perovskite solar cell have been undertaken. Analyses are based on ab initio simulations and macroscopic modelling. A thorough study of electronic and optical properties and interface charge dynamics revealed that CaMnO3 presents a better candidate for the electron transport material in thin film hole transporting material free hybrid perovskite solar cells with the planar architecture than the most common anatase TiO2. This result is founded on the more appropriate band gap and better band alignment with the hybrid perovskite, leading to the faster charge carrier mobility, improved charge transfer and reduced exciton recombination. The results from theoretical simulations are justified by the solar cell model, which explored the basic cell characteristics and parameters: open circuit voltage, short circuit current, fill factor and efficiency, as the functions of cell performance factors, like defect density, diffusion length, absorber layer thickness and band offset. Our model suggests an unoptimized device with a photo-conversion efficiency of almost 10% for the low defect concentrations under 10(15). With efficiency in the upper range for HTM free perovskite solar cells, we propose that the CaMnO3-based solar cell poses as an improvement upon the up to now most frequently used ones and provides important step toward their commercialisation.

  • 396.
    Panigrahi, P.
    et al.
    Hindustan Inst Technol & Sci, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
    Dhinakaran, A. K.
    Hindustan Inst Technol & Sci, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
    Naqvi, S. Rabab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Gollu, S. R.
    Nanyang Technol Univ, Sch Elect & Elect Engn, 50 Nanyang Ave, Singapore 639798, Singapore.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.
    Hussain, T.
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia;Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.
    Light metal decorated graphdiyne nanosheets for reversible hydrogen storage2018In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 29, no 35, article id 355401Article in journal (Refereed)
    Abstract [en]

    The sensitive nature of molecular hydrogen (H-2) interaction with the surfaces of pristine and functionalized nanostructures, especially two-dimensional materials, has been a subject of debate for a while now. An accurate approximation of the H-2 adsorption mechanism has vital significance for fields such as H2 storage applications. Owing to the importance of this issue, we have performed a comprehensive density functional theory (DFT) study by means of several different approximations to investigate the structural, electronic, charge transfer and energy storage properties of pristine and functionalized graphdiyne (GDY) nanosheets. The dopants considered here include the light metals Li, Na, K, Ca, Sc and Ti, which have a uniform distribution over GDY even at high doping concentration due to their strong binding and charge transfer mechanism. Upon 11% of metal functionalization, GDY changes into a metallic state from being a small band-gap semiconductor. Such situations turn the dopants to a partial positive state, which is favorable for adsorption of H-2 molecules. The adsorption mechanism of H-2 on GDY has been studied and compared by different methods like generalized gradient approximation, van der Waals density functional and DFT-D3 functionals. It has been established that each functionalized system anchors multiple H-2 molecules with adsorption energies that fall into a suitable range regardless of the functional used for approximations. A significantly high H-2 storage capacity would guarantee that light metal-doped GDY nanosheets could serve as efficient and reversible H-2 storage materials.

  • 397.
    Panigrahi, P.
    et al.
    Hindustan Inst Sci & Technol, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
    Naqvi, S. Rabab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hankel, M.
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.
    Hussain, T.
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia.
    Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules2018In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 444, p. 467-473Article in journal (Refereed)
    Abstract [en]

    In a quest to find optimum materials for efficient storage of clean energy, we have performed first principles calculations to study the structural and energy storage properties of one-dimensional carbon nanotubes (CNTs) functionalized with polylithiated molecules (PLMs). Van der Waals corrected calculations disclosed that various PLMs like CLi, CLi2, CLi3, OLi, OLi2, OLi3, bind strongly to CNTs even at high doping concentrations ensuring a uniform distribution of dopants without forming clusters. Bader charge analysis reveals that each Li in all the PLMs attains a partial positive charge and transform into Li+ cations. This situation allows multiple H-2 molecules adsorbed with each Li+ through the polarization of incident H-2 molecules via electrostatic and van der Waals type of interaction. With a maximum doping concentration, that is 3CLi(2)/3CLi(3) and 3OLi(2)/3OLi(3) a maximum of 36 H-2 molecules could be adsorbed that corresponds to a reasonably high H-2 storage capacity with the adsorption energies in the range of -0.33 to -0.15 eV/H-2. This suits the ambient condition applications. (C) 2018 Elsevier B.V. All rights reserved.

  • 398.
    Panigrahi, Puspamitra
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araujo, Carlos Moyses Graca
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hussain, Tanveer
    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.
    Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects2014In: Science and Technology of Advanced Materials, ISSN 1468-6996, E-ISSN 1878-5514, Vol. 15, no 3, p. 035008-Article in journal (Refereed)
    Abstract [en]

    We have employed first-principles calculations based on density functional theory (DFT) to investigate the underlying physics of unusual magnetism in Mn-doped MgO surface. We have studied two distinct scenarios. In the first one, two Mn atoms are substitutionally added to the surface, occupying the Mg sites. Both are stabilized in the Mn3+ valence state carrying a local moment of 4.3 mu(B) having a high-spin configuration. The magnetic interaction between the local moments display a very short-ranged characteristic, decaying very quickly with distance, and having antiferromagnetic ordering lower in energy. The energetics analysis also indicates that the Mn ions prefer to stay close to each other with an oxygen atom bridging the local interaction. In the second scenario, we started exploring the effect of native defects on the magnetism by crafting both Mg and O vacancies, which are p-and n-type defects, respectively. It is found that the electrons and holes affect the magnetic interaction between Mn ions in a totally different manner. The n-type defect leads to very similar magnetism, with the AFM configuration being energetically preferred. However, in the presence of Mg vacancy, the situation is quite different. The Mn atoms are further oxidized, giving rise to mixed Mn(d) ionic states. As a consequence, the Mn atoms couple ferromagnetically, when placed in the close configuration, and the obtained electronic structure is coherent with the double-exchange type of magnetic interaction. To guarantee the robustness of our results, we have benchmarked our calculations with three distinct theory levels, namely DFT-GGA, DFT-GGA+U and DFT-hybrid functionals. On the surface, the Mg vacancy displays lower formation energy occurring at higher concentrations. Therefore, our model systems can be the basis to explain a number of controversial results regarding transition metal doped oxides.

  • 399.
    Panigrahi, Puspamitra
    et al.
    Hindustan Inst Sci & Technol, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
    Dhinakaran, Ashok Kumar
    Hindustan Inst Sci & Technol, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
    Sekar, Yuvaraj
    Hindustan Inst Sci & Technol, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10044 Stockholm, Sweden.
    Hussain, Tanveer
    Univ Queensland, Ctr Theoret & Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia;Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.
    Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?2018In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 19, no 17, p. 2250-2257Article in journal (Refereed)
    Abstract [en]

    In this work, we have investigated the potential of pristine and silver (Ag)-functionalized graphene oxide monolayers GO (GO-Ag) as efficient membranes for water filtration. Our first principles calculations based on density functional theory (DFT) reveal the hydrophilic nature of GO surfaces. The phonon frequency calculations within density functional perturbation theory (DFPT) confirmed the stability of GO sheets in aqueous media. Van der Waals-corrected binding energies of GO sheet towards heavy metals suggest that even pristine GO sheets are completely impermeable to various heavy metals like arsenic (As) and lead (Pb). However, compared to GO, the GO-Ag sheets have a much higher affinity towards the three amino acids histidine, phenyl-alanine and tyrosine, which are the main component of a bacteria cell wall. The GO-Ag sheet is found to be extremely efficient for bacteria inactivation.

  • 400.
    Panigrahi, Puspamitra
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hussain, Tanveer
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araujo, Carlos Moyses Graca
    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.
    Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn-MgO: bulk, surface and one dimensional structures2014In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 26, no 26, p. 265801-Article in journal (Refereed)
    Abstract [en]

    Using density functional theory, we investigate the magnetic properties of Mn doped MgO in its bulk (3D), surface (2D) and one dimensional (1D) structures. At a low dilute limit (1.5 %), the Mn impurity behaves indifferent to its position in 3D but energetically prefers to be on one of the surfaces of 2D and 1D structures. At a higher dilute limit (3.1 %), the Mn impurities stabilizing at Mn-d((3+)) ionic states prefer to be in a close configuration (4.2 angstrom compared to 5.95 angstrom) and the antiferromagnetic ordering (AFM) between them is preferred over the ferromagnetic ordering. The n-type extrinsic defects (O vacancy), when introduced to Mn doped MgO structures, also result in similar AFM exchanges as between the Mn impurities. However, the p-type defects (Mg vacancy) in the Mn doped MgO structures result in a reduced magnetic moment for the Mn atoms and bring a significant Jahn Teller (JT)-type of distortion to the e(g) and t(2)g degenerate states of Mn-d((3+)) ions. The strong hybridization between distorted Mnd states and O-2p states results in a FM exchange coupling between the Mn ions, in all the three mentioned Mn doped MgO structures. As we move from 3D to 2D, to 1D structures, the influence of JT distortion decreases, reflecting a decreasing trend for the strength of the FM exchange coupling between the Mn atoms.

567891011 351 - 400 of 580
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