Search
Now showing items 11-20 of 24
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 ...
Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
(Elsevier B.V., 2012-03)
The electronic properties of ABAs 2 (A = Zn, Cd; B = Ge, Sn) compounds have been investigated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method with an aim to study the effect ...
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 ...
Emergence of half metallicity in Cr-doped GaP dilute magnetic semiconductor compound within solubility limit
(Elsevier B.V., 2012-09)
The electronic and magnetic properties of Ga 1- xCr xP dilute magnetic semiconductor (DMS) compound for dopant concentration, x = 0.25, 0.125, 0.06 and 0.03 have been investigated using WIEN2k implementation of full potential ...
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 ...
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 ...
First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals
(Elsevier/NORTH-HOLLAND, 2014-02)
The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave ...
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, ...
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, ...