Search
Now showing items 1-10 of 20
Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
(Elsevier, 2014-02)
In present paper, the structural, elastic, thermal, electronic, optical properties at ambient and high-pressure study of Ag₂O are performed using the full-potential linearized augmented plane wave (FP-LAPW) method within ...
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds
(Elsevier, 2014-04)
KMF₃ (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are ...
Drift and diffusion component studies in cdte structure for photovoltaic application
(ESG, 2014-01)
A photovoltaic cell is designed to convert sunlight into electrical energy through the photoelectric effect. Solar cells are the most attractive source to harness solar energy; it is not only has high efficiency, but also ...
Electronic structure, electronic charge density and optical properties analyses of Rb₂Al₂B₂O₇ compound: DFT
(ESG, 2014-01)
We have presented an analysis of some important electronic and optical characteristics of the Rb₂Al₂B₂O₇ compound, based on the ab initio calculations of its electronic band structure, electronic charge density and dielectric ...
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 ...
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries
(Elsevier, 2014)
Theoretical analysis of electronic structure and optical properties of LiFeSO₄OH, using the full-potential linearized augmented plane waves (FPLAPW), on the basis of density-functional theory (DFT), with in the local density ...
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 ...
Third harmonic generation process in Al doped ZnO thin films
(Elsevier, 2014-01)
We have performed studies on the third-order nonlinear optical susceptibility of Al doped ZnO (AZO) thin films using z-scan and third harmonic generation techniques. From the present studies, it reveals that the introduction ...