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Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds
(Elsevier, 2014-04)
KMF₃ (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are ...
X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
(Springer Science+Business Media, LLC, 2013-02)
We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the ...
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 ...
DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
(Elsevier B.V., 2013)
Electronic and optical properties of ternary silver palladium oxide (Ag2PdO2) are investigated using density functional theory. Two different possible approximations for the exchange correlation potentials were employed. ...
Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
(Elsevier B. V., 2014-06)
A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] ...
DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
(Elsevier B.V., 2013-05-15)
The existence of α-Sr2GeN2 and β-Sr 2GeN2 were reported recently with their structural properties. In this paper, electronic and optical properties have been investigated using density functional theory. The Perdew-Burke-Ernzerhof ...
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 ...
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 ...