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The electronic and optical properties of the metallic bcc and β-Sn phases of tin are studied using density functional theory. The effects of spin-orbit coupling are examined and significant splittings are found in the band structures for both phases. Based on ab initio band structures we calculate the anisotropic optical response of β-Sn. Both intra- and(More)
The electronic, structural, vibrational and elastic properties of PaN have been studied at both ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the ground state properties satisfactorily. The high pressure(More)
Pressure induced structural sequences and their mechanism for light actinide (Th-U) mononitrides were studied as a function of 5f-electron number using first-principles total energy and electronic structure calculations. Zero pressure lattice constants, bulk module and C11 elastic module vary systematically with 5f-electron number implying its direct role(More)
We report a first-principles density functional theory study of the B2 phase structure in the Ti-25Al-25Zr alloy. Several structural models with different site occupancies have been investigated. In the ideal B2 phase, the Zr atom is found to preferentially occupy the Ti site. However, if the atoms are allowed to relax, Zr occupies both Ti and Al sites,(More)
The ground state geometry and electronic structure of various 4d transition metal (TM) atom (Y, Zr, Nb and Mo) decorated single wall carbon nanotubes (SWCNTs) are obtained using density functional theory and the projector augmented wave (PAW) method. We found a systematic change in the adsorption site of the transition metal atom with increasing number of d(More)
A 10-fold gold coordinated tetragonal structure is predicted for AuIn2 above 10 GPa by employing the first-principles crystal structure search method. This structure remains the lowest enthalpy structure up to the highest pressure of this study. Detailed electronic structure analysis is carried out to figure out the underlying factors responsible for the(More)
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