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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: ...
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 ...
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 ...
Laser stimulated optical features of gold nanoparticles attached on ITO substrate.
(Elsevier B.V., 2012)
We have performed complex studies of regular sized gold nanoparticles (AuNPs), which were commercially available and attached on the surfaces of indium tin oxide (ITO) substrates with a cross-linker molecule, 3-aminoprop ...
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 ...
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
(Elsevier Limited, 2013)
A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa2X4 (X = S, Se) compounds. Local ...
Role of tautomerism and solvatochromism in UV–VIS spectra of arylhydrazones of β-diketones
(Elsevier B.V., 2012-07)
New arylhydrazones of β-diketones, 5-chloro-3-(2-(1-ethoxy-1,3-dioxobutan-2-ylidene)hydrazinyl)-
2-hydroxybenzenesulfonic acid (1), 3-(2-(1-ethoxy-1,3-dioxobutan-2-ylidene)hydrazinyl)-2-hydroxy-
5-nitrobenzenesulfonic ...
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 ...