Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound CuTaX (X = S, Se, and Te): An Study.

study on the family of ternary copper chalcogenides CuTaX (X = S, Se, and Te) is performed to investigate the suitability of these compounds to applications as photovoltaic absorber materials. The density functional theory based full potential linearized augmented plane wave method (FP-LAPW method) is employed for computational purposes. The electronic structure and optical properties are determined including electron-electron interaction and spin-orbit coupling (SOC), within the generalized gradient approximation plus Hubbard (GGA+) and GGA++SOC approximation.

Electronic and thermoelectric properties of Nd-doped Ce-filled skutterudites.

The electronic and thermoelectric properties of Nd-doped Ce-filled skutterudites (CeFeP, CeFeAs, and CeOsP) were explored using full-potential linearized augmented plane waves (FP-LAPW). The exchange-correlation between the electrons was treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) and the Coulomb repulsion term () between the electrons for the highly correlated system was also considered. The energy band structures revealed the semiconducting nature with energy gaps of 0.

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuAs (Cr and Fe) alloys.

Investigation of structural, dynamical, mechanical, electronic and thermodynamic properties of RuAs (= Cr and Fe) alloys have been performed from the first principle calculations. Among the three structural phases, 'α' phase is found to be energetically favorable for both the RuCrAs and RuFeAs compounds. The computed cohesive energies and phonon dispersion spectra indicate the structural and dynamical stabilities of both the compounds.

Half-metallicity in new Heusler alloys MnScZ (Z = Si, Ge, Sn).

Study of half-metallicity has been performed in a new series of MnScZ (Z = Si, Ge and Sn) full Heusler alloys using density functional theory with the calculation and implementation of a Hubbard correction term (). Volume optimization in magnetic and non-magnetic phases for both the CuMnAl and HgCuTi type structures was done to predict the stable ground state configuration. The stability was determined by calculating their formation energy as well as from elastic constants under ambient conditions.