Browsing by Subject "EVGGA"
Now showing items 1-3 of 3
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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 ... -
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries
(Elsevier, 2014)Theoretical analysis of electronic structure and optical properties of LiFeSO₄OH, using the full-potential linearized augmented plane waves (FPLAPW), on the basis of density-functional theory (DFT), with in the local density ... -
First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
(Elsevier Ltd., 2013-11)We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (A=P, As and Sb) based on density-functional theory using the local density ...