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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 ...
Electronic structure, Fermi surface and optical properties of metallic compound Be₈(B₄₈)B₂
(Elsevier/NORTH-HOLLAND, 2014-02)
The band structure, density of states, electronic charge density, Fermi surface and optical properties for B₈(Be₄₈)B₂ compound has been investigated in the support of density functional theory (DFT). The atomic positions ...
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆
(Elsevier/NORTH-HOLLAND, 2014)
The electronic structure, charge density and Fermi surface of Na₃VF₆ compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed ...
Electronic band structure and optoelectronic properties of SrCu2X2(X = As, Sb): DFT calculation
(Springer Science+Business Media New York., 2014-07)
All-electron-full potential linear-augmented plane wave method with Engel Vosko approximation was used for calculating the electronic structure, Fermi surface, and optical properties of SrCu2X2 (X = As, Sb). The calculated ...
Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
(Elsevier/NORTH-HOLLAND, 2014-03)
First principle calculation was performed for the electronic structure, electronic charge density, Fermi surface, optical and thermoelectric properties of Ba₂Tl₂CuO₆ compound. From the electronic band structure the two ...