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Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
(Elsevier, 2014-01)
Ab initio total energy calculations were performed to study in details the structural, elastic, electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A = Li, Na, K and Rb). Optimized atomic ...
First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
(Taylor and Francis Group, 2012-01-20)
We have performed first-principle calculations using the full-potential linear augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the structural, elastic and thermodynamic properties ...
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: ...
Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
(Elsevier B.V., 2013)
Results of ab initio calculations of the lattice parameter, elastic constants and some thermodynamic parameters in a wide range of pressures and temperatures are reported for the ZnSc2S4 and CdSc 2S4 cubic spinels. The ...