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The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study
(WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim., 2012-01)
The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X=La, Ce, Eu, and Y=S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the ...
An ab initio study of the electronic structure and optical properties of CdS1-xTex alloys
(Elsevier Ltd., 2010-12)
The structural, electronic and optical properties of cubic CdS1-xTex alloys, with Te-concentrations varying from 0% up to 100% are investigated. The calculations are based on the total-energy calculations using the full ...
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: ...
Insulator to metal transition and optical response of CsCl under pressure
(World Scientific Publishing Company, 2014-03)
First principle calculations on cesium chloride (CsCl) compound have been performed using state of the art full potential linearized augmented plane wave (FP-LAPW) method. Calculated structural parameters are found in ...
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
(Elsevier Inc., 2011-08)
From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the ...