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Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP2, and InGaP2 in its chalcopyrite, CuPt and CuAu-I structures
(Elsevier Ltd., 2013)
First principles calculations within the density functional theory framework were carried out to calculate electronic structures and dielectric constant predictions of InGaP2 and InAlP2 compounds. We use three arrangements ...
Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb
(Elsevier B.V., 2013)
A new quaternary Heusler alloy FeCrMnSb is identified by employing ab initio electronic structure calculations. It is stable in Y-structure which is also verified by various conditions governed by elastic constants c ij. ...
The influence of the lattice relaxation on the optical properties of GaNxAs1-x alloys
(Elsevier Ltd., 2013-04)
We have investigated the optical properties of the ternary alloys GaNxAs1-x (x=0.25, 0.5 and 0.75) without (we call it as case 1) and with (case 2) the lattice relaxation, using the full potential-linearized augmented plane ...
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4)
(Springer Science+Business Media New York., 2013-05)
Electronic crystal structure, bonding properties, and the electron charge densities of 2,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (2,4-DHNPH,C 13H11N3O4) crystal are theoretically investigated. Calculations are ...
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 ...
MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
(Elsevier Ltd., 2013-09)
We have performed a comprehensive theoretical investigation of the electronic band structure, density of states, electronic charge density and optical properties of the novel hydrogen storage material MgH2 and LiH compounds. ...
Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal
(Springer US, 2013)
A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were ...
External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
(Elsevier B.V., 2013)
The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: ...
Linear and nonlinear optical susceptibilities and the hyperpolarizability of borate LiBaB9O15 single-crystal: theory and experiment
(American Chemical Society, 2013-11)
The single-crystal borate LiBaB9O15 was synthesized by a high-temperature solution reaction and structurally determined by the single-crystal X-ray diffraction technique. It crystallizes in the noncentrosymmetric space ...
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 ...