Search
Now showing items 61-70 of 109
Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
(Springer Verlag, 2014-02)
The electronic structure as well as optical and thermoelectric properties of the orthorhombic polychalcogenides of gold KAuX5 (X = S, Se) compounds have been investigated using full-potential linearized augmented plane ...
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. ...
DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
(Elsevier B.V., 2013-05-15)
The existence of α-Sr2GeN2 and β-Sr 2GeN2 were reported recently with their structural properties. In this paper, electronic and optical properties have been investigated using density functional theory. The Perdew-Burke-Ernzerhof ...
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole
(Electrochemical Science Group (ESG), 2013)
First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of 5-azido-1H-tetrazole. The calculated band structure shows that the ...
Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
(American Institute of Physics, 2013-02)
The topology of the electron density for congruent melting oxyborate Bi2ZnOB2O6 and CaBi2B 2O7 is studied in light of the theory of atoms in molecules. All the electron density critical points in the unit cell are ...
First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals
(Elsevier/NORTH-HOLLAND, 2014-02)
The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave ...
Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations
(Elsevier, 2014)
All electron full potential linear augmented plane wave method was used for calculating the nonlinear optical susceptibilities of CdGa₂X4₄(X = S, Se) within the framework of density functional theory. The exchange correlation ...
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 ...
Bicolor laser stimulated elastooptical effect in the 2-cyclooctylamino-5-nitropyridine-C70 system
(Springer, 2013-01)
For the first time the piezooptical effect has been observed in the 2-cyclooctylamino-5-nitropyridine doped with intermolecular strong acceptor—fullerene C70. The observed effect may be used for optically operated ...
Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
(Elsevier B.V., 2013-01)
The optical dielectric functions of Fe 2MnSi 1-xGe x alloys for selected concentrations (x=0.0, 0.25, 0.5, 0.75 and 1.0) were investigated. The ferromagnetic Fe 2MnSi xGe 1-x is semiconducting with optical band gaps 0.507, ...