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Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds
(Elsevier B.V., 2012-01)
The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants ε2average(ω). We have established that application of ...
Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
(Elsevier Ltd, 2012-09)
An oxoborate, (Pb 3O) 2(BO 3) 2WO 4, has been prepared by solid-state reaction methods below 620°C. Single-crystal XRD analysis shows that it crystallizes in the orthorhombic group Cmcm with a = 18.480(4) , b = 6.3567(13) ...
X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
(Springer Science+Business Media, LLC, 2013-02)
We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the ...
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 ...
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 ...
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 ...
Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
(Elsevier B. V., 2014-06)
A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] ...
Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
(Elsevier, 2013-04)
Using FP-LAPW Method we have performed calculations of the band structure of the ZrGa₂ and ZrGa₃ crystals. The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. ...
Electronic structure, electronic charge density and optical properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (C₁₃H₁₀O₄S)
(ESG, 2014)
The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point ...
Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
(ESG, 2014)
DFT analyses of band structure dispersion and of contribution of different anionic sub-groups to the studied electronic structure together with the anisotropy of optical
functions were performed for the two promising solar ...