Browsing by Author "Saleem Ayaz, Khan"
Now showing items 1-8 of 8
-
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
Ali Hussain, Reshak, Prof. Dr.; Saleem Ayaz, Khan (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 ... -
Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations
Ali Hussain, Reshak, Prof. Dr.; Saleem Ayaz, Khan (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 band structure and optoelectronic properties of SrCu2X2(X = As, Sb): DFT calculation
Saleem Ayaz, Khan; Ali Hussain, Reshak, Prof. Dr.; Zeyad A., Alahmed (Springer Science+Business Media New York., 2014-07)All-electron-full potential linear-augmented plane wave method with Engel Vosko approximation was used for calculating the electronic structure, Fermi surface, and optical properties of SrCu2X2 (X = As, Sb). The calculated ... -
Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
Ali Hussain, Reshak, Prof. Dr.; Saleem Ayaz, Khan; Auluck, S. (Royal Society of Chemistry, 2014-01)The state-of-the-art all-electron full potential linear augmented plane wave based on density functional theory was applied for calculating the structural, electronic band structure, effective mass, density of state, and ... -
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole
Saleem Ayaz, Khan; Ali Hussain, Reshak, Prof. Dr. (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 ... -
NaAuS chicken-wire-like semiconductor: electronic structure and optical properties
Ali Hussain, Reshak, Prof. Dr.; Saleem Ayaz, Khan; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Jiri Bila (Elsevier, 2014-01)The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder ... -
Thermoelectric properties of a single graphene sheet and its derivatives
Ali Hussain, Reshak, Prof. Dr.; Saleem Ayaz, Khan; Auluck, Sushil, Dr. (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 ... -
Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
Ali Hussain, Reshak, Prof. Dr.; Saleem Ayaz, Khan (Elsevier/NORTH-HOLLAND, 2014-03)First principle calculation was performed for the electronic structure, electronic charge density, Fermi surface, optical and thermoelectric properties of Ba₂Tl₂CuO₆ compound. From the electronic band structure the two ...