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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 ...
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
(Elsevier B.V., 2013)
Through the assist of the full-potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric ...
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 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 ...
Disorder dependent half-metallicity in Mn2CoSi inverse Heusler alloy
(Elsevier Ltd., 2013)
Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin ...
Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide
(Elsevier B.V., 2013)
The present work explores the electronic and magnetic properties of Ce 1-xFexO2 (x = 0.125 and 0.06) with and without oxygen vacancies by full potential linear augmented plane wave method (FPLAPW) based on density functional ...
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 ...
First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
(Electrochemical Science Group (ESG), 2013)
Electronic structure, optical properties and electronic charge density of transition metal oxide, AgAlO2 as active photocatalyst are calculated using full potential linearize augmented plane wave (FP-LAPW) method within ...
Variation of half metallicity and magnetism of Cd₁₋xCrxZ (Z=S, Se and Te) DMS compounds on reducing dilute limit
(Elsevier (Imprint: NORTH-HOLLAND), 2013-04)
The electronic and magnetic properties of Cr-doped Cd-Chalcogenides, Cd₁₋xCrxZ (Z=S, Se and Te) for dopant concentration, x=0.25 and 0.125 are presented in order to search new Dilute Magnetic Semiconductor (DMS) compounds ...
Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
(Elsevier B.V., 2013-01)
The optical dielectric functions of Fe 2MnSi 1-xGe x alloys for selected concentrations (x=0.0, 0.25, 0.5, 0.75 and 1.0) were investigated. The ferromagnetic Fe 2MnSi xGe 1-x is semiconducting with optical band gaps 0.507, ...