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Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
(American Scientific Publishers, 2013-04)
Ag₂In₂GeS₆ and Ag₂InSiS₆ are two interesting quaternary-sulfide single crystals. Starting from our previous investigation on Ag₂In₂GeS₆ single crystals, the Ag₂In₂SiS₆ is investigated here. We demonstrate the effect of ...
Effect of increasing tellurium content on the electronic and optical properties of cadmium selenide telluride alloys CdSe1-xTe x: An ab initio study
(Elsevier B.V., 2011-06-16)
An all electron full potential linearized augmented plane wave method, within a framework of GGA (EV-GGA) approach, has been used for an ab initio theoretical study of the effect of increasing tellurium content on the band ...
Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
(Elsevier B.V., 2011-07-28)
Based on the first-principles electronic structure calculations, we predict that Li2CuSb should be good electrode materials for high capacity rechargeable batteries and novel materials for second harmonic generation. This ...
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 ...