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School of Studies in Chemistry
122
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25
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School of Studies in Biochemistry
62
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16
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    ABSTRACT: Electronic and magnetic properties of Ru2VGe and Ru2VSb have been calculated using full potential linearized augmented plane wane method. The optimized equilibrium lattice constants in stable Fm-3m configuration were found to be 6.032 Å for Ru2VGe and 6.272 Å for Ru2VSb. Spin-resolved calculations show that V mainly contributes to the magnetic properties in these materials. The materials follow the Slater–Pauling rule and hence have integral magnetic moments which is due to 100% spin polarization at Fermi energy. The calculated total magnetic moments per unit cell were found to be 1.0 µB for Ru2VGe and 2.0 µB for Ru2VSb. Both the materials having ferromagnetic ground state, exhibit half-metallicity with an energy gap in the spin-down channel of 0.095 eV for Ru2VGe and 0.186 eV for Ru2VSb.
    Journal of Magnetism and Magnetic Materials 08/2014;
  • [Show abstract] [Hide abstract]
    ABSTRACT: The structural, electronic, mechanical and thermo-physical properties of transition-metal ceramics VN, NbN and TaN have been analyzed in the B1 and high pressure B2 phases by first-principles approach. Two different pseudo- and full-potential based formalisms have been used for present calculations. In both the approaches, generalized gradient approximation is chosen as exchange–correlation function. The electronic structure and DOS show mixed covalent and metallic bonding in both the phases while charge density plots show some ionic contribution too. Under very high pressures, these materials undergo first-order phase transition from B1 to B2 phase and show small volume collapse of about 3%–5% at transition pressure. The calculated second-order elastic constants illustrate the mechanical stability of these nitrides in B1 and B2 phases. These nitrides show ductile nature in B1 phase while brittle in B2 phase. The anisotropy is observed in both B1 and B2 phases with increased anisotropy in B2 phase. The calculated longitudinal and shear wave velocities are used to determine the Debye temperature in two structures. The structural properties, elastic moduli and other related properties show a reasonable agreement with experimental data in rock-salt structure. The study in high pressure B2 phase needs experimental validation.
    Computational Materials Science 07/2014; 90:182–195.
  • [Show abstract] [Hide abstract]
    ABSTRACT: The first-principles calculations using full-potential in the stable F-43m phase have been performed to investigate the structural, elastic, magnetic, nature of chemical bonding and electronic properties of Fe2-based inverse Heusler alloys. The structural stability and the lattice constants match well with the experimental results. We have further reported other mechanical, elastic and thermophysical properties for the first time of these Fe2NiZ (Z = Al, Si, Ga, Ge) materials. Cauchy's pressure and Pugh's index of ductility label these materials as ductile. The spin magnetic moment distributions show that these materials are ferromagnetic in stable F-43m phase. Further, spin resolved electronic structure calculations show that the discrepancies in magnetic moments of Fe-I and Fe-II depend upon the hybridization of Fe with the main group element. The charge density distribution plots present a clear picture of the stronger covalent bonding in Fe2NiSi and the decreasing trend of covalent bonding in these materials. The main group electron concentration is predominantly responsible in establishing the magnetic properties, formation of magnetic moments and the magnetic order for these alloys. Spin resolved band structure calculations show that these materials are metallic in stable F-43m phase at ambient conditions.
    Materials Chemistry and Physics 03/2014; accepted.

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    Gwalior, India
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Current Pharmaceutical Biotechnology 03/2006; 7(1):33-49.
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Current Medicinal Chemistry 01/2010; 17(22):2419-30.
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