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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 of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
(Electrochemical Science Group (ESG), 2013-08)
Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of ...
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 ...