Browsing School of Materials Engineering (Articles) by Subject "Electronic charge density"
Now showing items 1-6 of 6
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Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds
(Elsevier B.V., 2012-01)The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants ε2average(ω). We have established that application of ... -
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
(Elsevier, 2014)Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, ... -
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 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, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal
(Springer US, 2013)A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were ... -
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 ...