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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 ...
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 ...
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
(Elsevier BY., 2013-09)
The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions ...
Electronic structure, electronic charge density and optical properties analyses of Rb₂Al₂B₂O₇ compound: DFT
(ESG, 2014-01)
We have presented an analysis of some important electronic and optical characteristics of the Rb₂Al₂B₂O₇ compound, based on the ab initio calculations of its electronic band structure, electronic charge density and dielectric ...
The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS4
(Springer Berlin Heidelberg, 2013-11)
The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS4 compound with the monoclinic structure have been investigated using a full-relativistic version of the ...
First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals
(Elsevier/NORTH-HOLLAND, 2014-02)
The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave ...
Electronic structure, electronic charge density and optical properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (C₁₃H₁₀O₄S)
(ESG, 2014)
The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point ...
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 ...
Thermoelectric properties, effective mass, chemical bonding, and optical properties of 1,3,6-trimetylo-alloxazine: C₁₃H₁₂N₄O₂
(ESG, 2014)
The thermoelectric properties, electronic band structure, density of states, chemical bonding, optical properties, electrons and holes effective mass of 1,3,6-trimetylo-alloxazine are calculated by using the full potential ...