Now showing items 1-5 of 5
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
(Electrochemical Science Group (ESG), 2013-08)
We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density ...
Shift of band gap from direct to indirect and optical response of lif under pressure
(World Scientific Publishing Co. Pte Ltd, 2013-04)
We hereby are reporting the transition pressure at which lithium fluoride (LiF) compound transforms from direct band gap to indirect band gap insulator on the basis of FP-LAPW calculations. The fundamental band gap of LiF ...
Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
(Elsevier B.V., 2013-01)
The optical dielectric functions of Fe 2MnSi 1-xGe x alloys for selected concentrations (x=0.0, 0.25, 0.5, 0.75 and 1.0) were investigated. The ferromagnetic Fe 2MnSi xGe 1-x is semiconducting with optical band gaps 0.507, ...
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 ...