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Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory
(Elsevier B.V., 2012-07)
Spectral features of polycrystalline Ag 2GeS 3 samples synthesized from high-purity elements (at least 99.99 wt.% purity) in quartz ampoules evacuated to 0.1 Pa were explored. The band energy gap of Ag 2GeS 3 crystals ...
Structural, electronic properties and charge density distribution of the LiNaB 4O 7: Theory and experiment
(Elsevier B.V., 2012-11)
The title compound was synthesized by employing high-temperature solution reaction methods at 840 °C. Single-crystal XRD analysis showed that it crystallizes in the orthorhombic noncentrosymmetric space group Fdd2, with ...
Structural and electronic properties of GaN x As 1-x alloys
(Springer-Verlag., 2012-03)
The structural and electronic properties of cubic GaN x As 1-x with N-concentration varying between 0.0 and 1.0 with step of 0.25 were investigated using the full potential-linearized augmented plane wave (FP-LAPW) method. ...
Linear and nonlinear optical susceptibilities and hyperpolarizability of borate LiNaB 4O 7 single crystals: Theory and experiment
(American Institute of Physics., 2012-09)
LiNaB 4O 7 was synthesized by employing high-temperature reaction methods. The purity of the sample was checked by x-ray powder diffraction. The optical properties were measured by analyzing the diffuse reflectance data ...
Linear optical susceptibilities of the oxoborate (Pb 3O) 2(BO 3) 2WO 4: Theory and experiment
(Springer Science+Business Media, 2012-08)
The optical susceptibilities have been investigated experimentally and theoretically for a newly synthesized oxoborate, (Pb 3O) 2(BO 3) 2WO 4. The crystal structure is composed of one-dimensional 1 ∞ [Pb 3O] 4+ chains ...
Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability
(American Chemical Society, 2012-04)
A systematic ab initio study of the linear, nonlinear optical susceptibilities, and hyperpolarizability of noncentrosymmetric-monoclinic 2,4-dihydroxyl hydrazone isomorphic crystals (DHNPH) within density functional theory ...
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) ...
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds
(Elsevier B.V., 2012-09)
The chemical bonding of the ZnAl 2Se 4, CdAl 2Se 4 and HgAl 2Se 4 defect chalcopyrites has been studied in the framework of the quantum theory of atoms in molecules (AIM). The GW quasi-particle approximation is used to ...
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 ...