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Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3
(American Institute of Physics, 2011-05-16)
The present calculations were performed using all-electron full potential linearized augmented plane wave method based on the density functional theory. We have optimized the structure of the double-cubane single crystal ...
Effect of increasing tellurium content on the electronic and optical properties of cadmium selenide telluride alloys CdSe1-xTe x: An ab initio study
(Elsevier B.V., 2011-06-16)
An all electron full potential linearized augmented plane wave method, within a framework of GGA (EV-GGA) approach, has been used for an ab initio theoretical study of the effect of increasing tellurium content on the band ...
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
(American Chemical Society, 2011-03-31)
We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH3 according to H position. While electronic and optical properties were measured only for stable ...
Photoinduced piezooptical changes caused by microsecond CO2 Infrared lasers in lead-germanate rare earth tridoped glasses
(Elsevier B.V., 2011-05-31)
We have observed substantial influence of the illumination by 3.5 μs CO2 laser on the piezooptical coefficients of 59 PbO - 41 GeO 2 (in wt.%) glasses prepared with Tm2O3, Er2O3, Yb2O3 using the following concentrations ...
Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
(The Owner Societies, 2011-02-21)
As a starting point for our calculation of 3-methyl-4-phenyl-5-(2-pyridyl)- 1,2,4-triazole we used the XRD data obtained by C. Liu, Z. Wang, H. Xiao, Y. Lan, X. Li, S. Wang, Jie Tang, Z. Chen, J. Chem. Crystallogr., 2009 ...
First principles study of structural, electronic and magnetic properties of Mg1-xMnxTe alloys
(Elsevier B.V., 2011-08-11)
Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg1-xMn xTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal ...
Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
(Elsevier B.V., 2011-07-28)
Based on the first-principles electronic structure calculations, we predict that Li2CuSb should be good electrode materials for high capacity rechargeable batteries and novel materials for second harmonic generation. This ...
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
(Elsevier Inc., 2011-08)
From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the ...
Laser operated borate polymer nanocomposites
(Elsevier B.V., 2011-01-28)
We have found that UV polarized treatment of the nanocrystals (non-centrosymmetric Li2B4O7 and centrosymmetric α-BaB2O4) embedded into the olygoether acrylate photopolymer samples cause substantially different response ...
Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
(American Chemical Society, 2011-04-07)
The electronic band structure, origin of chemical bonds, and dispersion of linear optical susceptibilities for Pt2Mo3N and Pd 2Mo3N have been investigated within the framework of density functional theory (DFT). The atomic ...