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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] ...
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 ...