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First-principles calculations to investigate optical properties of B yAl xIn 1-x-yN alloys for optoelectronic devices
(Elsevier Ltd., 2012-03)
First-principles density-functional theory of Full-Potential Linear Augmented Plane Wave (FP-LAPW) within local density approximation (LDA) of the optical properties of B yAl xIn 1- x-yN systems (with x = 0.187 and y = ...
The influence of the lattice relaxation on the optical properties of GaNxAs1-x alloys
(Elsevier Ltd., 2013-04)
We have investigated the optical properties of the ternary alloys GaNxAs1-x (x=0.25, 0.5 and 0.75) without (we call it as case 1) and with (case 2) the lattice relaxation, using the full potential-linearized augmented plane ...
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 ...
Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
(Elsevier B.V., 2012-04)
The current study investigates the structural, elastic, electronic and optical properties of CeO 2, PrO 2 and TbO 2 using the full potential (linearized) augmented plane wave plus local orbital method within the WuCohen ...
Annealing effects on opto-electronic properties of Ag₂O films growth using thermal evaporation techniques
(Universiti Malaysia Perlis, 2016)
High quality transparent conductive silver oxide (Ag₂O) nanocrystals thin films were prepared successfully using thermal evaporation method using pure Ag metal, followed by Oxidation process under two different oxidation ...
DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
(Elsevier B.V., 2013)
Electronic and optical properties of ternary silver palladium oxide (Ag2PdO2) are investigated using density functional theory. Two different possible approximations for the exchange correlation potentials were employed. ...
Morphology, analysis and properties studies of CdS nanostructures under thiourea concentration effect for photovoltaic applications
(Electrochemical Science Group, 2013-08)
CdS nanostructures are prepared by sol-gel spin coating method using different thiourea concentrations. The thiourea concentration effect for CdS nanostructures deposited on quartz substrate is studied. The CdS nanostructures ...
Optical properties of ultraphosphate glasses containing mixed divalent zinc and magnesium ions
(Elsevier, 2013-01)
Ternary zinc magnesium ultraphosphate glasses corresponding to (ZnO)x(MgO)30−x(P2O5)70 were prepared by melt quenching technique in the range of 5 ⩽ x ⩽ 20 mol%. The optical absorption spectra of the glasses were measured ...
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 ...