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External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
(Elsevier B.V., 2013)
The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: ...
Structural properties of Sb- and Te-based binary compounds: Spin-orbit effect
(Versita Warsaw and Springer-Verlag Wien, 2013-01)
The band structure of AlSb, GaSb, ZnTe and CdTe is calculated using the empirical pseudopotential method (EPM) coupled with spin-orbit (SO) splitting. We applied our empirical model of bulk modulus with SO effect. It has ...
Structural and optoelectronic properties of NiTiX and CoVX (X = Sb and Sn) half-Heusler compounds: An ab initio study
(Elsevier GmbH., 2013-04)
We have performed ab-initio self-consistent calculations using the full-potential linear muffin-tin orbital (FP-LMTO) method to investigate the structural and the electronic properties of some half-Heusler alloys. The local ...