Search
Now showing items 21-30 of 31
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
(Elsevier, 2014)
Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, ...
Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
(American Scientific Publishers, 2013-04)
Ag₂In₂GeS₆ and Ag₂InSiS₆ are two interesting quaternary-sulfide single crystals. Starting from our previous investigation on Ag₂In₂GeS₆ single crystals, the Ag₂In₂SiS₆ is investigated here. We demonstrate the effect of ...
Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations
(Elsevier B.V., 2012-02-01)
The structural and electronic properties of cubic zinc blende BN, BP, AlN and AlP compounds and their B xAl 1-xN yP 1-y quaternary alloys, have been calculated using the non relativistic full-potential linearized-augmented ...
First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
(Elsevier B.V., 2012-04-15)
Density functional calculations are performed to study the structural, electronic and optical properties of technologically important BxGa1−xAs ternary alloys. The calculations are based on the total-energy calculations ...
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 ...
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 ...
A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
(Universiti Malaysia Perlis (UniMAP), 2017)
We have made a comparative study of the electronic and thermoelectric properties of
bulk, 2D-sheet and 1D atomic wire of Silicon, using the Full Potential Linearized
Augmented Plane Wave method (FP-LAPW) within the ...
Electronic and Optical Properties of GaAs Armchair Nanoribbons: DFT Approach
(Universiti Malaysia Perlis (UniMAP), 2018-04)
The electronic and optical properties of N atom‐width (N: 4, 8, 12, 16) armchair GaAs
nanoribbons (NA GaAs NRs) have been studied with hydrogen (H) passivated nanoribbons
using the DFT approach. The H passivated edge of ...
DFT study of thermoelectric performance of SrTiO3 doped by tantalum
(Universiti Malaysia Perlis (UniMAP), 2019-10)
This paper deals with enhancement of thermoelectric performance of SrTiO3 - a perovskite-based material by doping Ti-site with Ta. The electronic and the thermoelectric transport properties of doped SrTiO3 were studied ...