Browsing Center of Excellence for Geopolymer and Green Technology (CEGEOGTECH) (Articles) by Author "Zeyad A., Alahmed"
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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
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Zeyad A., Alahmed; Auluck, Sushil, Dr.; Jan Chysky, Prof. Dr. (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] ... -
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 structure, electronic charge density and optical properties analyses of Rb₂Al₂B₂O₇ compound: DFT
Ali Hussain, Reshak, Prof. Dr.; Zeyad A., Alahmed; Sikander, Azam (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 ... -
Electronic structure, Fermi surface and optical properties of metallic compound Be₈(B₄₈)B₂
Ali Hussain, Reshak, Prof. Dr.; Sikander, Azam; Zeyad A., Alahmed; Jan Chyský (Elsevier/NORTH-HOLLAND, 2014-02)The band structure, density of states, electronic charge density, Fermi surface and optical properties for B₈(Be₄₈)B₂ compound has been investigated in the support of density functional theory (DFT). The atomic positions ... -
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds
Hayatullah; Murtaza, G.; Khenata, R.; Muhammad, S.; Ali Hussain, Reshak, Prof. Dr.; Wong, Kin Mun; Bin Omran, S.; Zeyad A., Alahmed (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 ...