Search
Now showing items 1-10 of 27
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 ...
Half-metallic ferromagnetism in Al1-xCrxP and superlattices (AlP)n/(CrP)m by density functional calculations
(Elsevier, 2014-01)
Using the first-principles full-potential linear muffin-tin orbital (FP-LMTO) method based on density functional theory, we have investigated the electronic structure and magnetism of order dilute ferromagnetic semiconductor ...
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 ...
Thermoelectric properties of a single graphene sheet and its derivatives
(Royal Society of Chemistry, 2014-04)
The thermoelectric properties of pristine graphene and H2S adsorbed onto bridge, hollow and top sites of a graphene sheet are investigated using the semi-classical Boltzmann transport theory. The average values of electrical ...
Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
(Elsevier B. V., 2014-06)
A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] ...
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 ...
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 ...