Browsing Center of Excellence for Geopolymer and Green Technology (CEGEOGTECH) (Articles) by Author "Saleem Ayaz, Khan"
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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 ...