Browsing School of Materials Engineering (Articles) by Author "Sikander, Azam"
Now showing items 1-11 of 11
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Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆
Ali Hussain, Reshak, Prof. Dr.; Sikander, Azam (Elsevier/NORTH-HOLLAND, 2014)The electronic structure, charge density and Fermi surface of Na₃VF₆ compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed ... -
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
Ali Hussain, Reshak, Prof. Dr.; Sikander, Azam (Elsevier BY., 2013-09)The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions ... -
Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
Sikander, Azam; Ali Hussain, Reshak, Prof. Dr. (Electrochemical Science Group (ESG), 2013-08)Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of ... -
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, electronic charge density and optical properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (C₁₃H₁₀O₄S)
Sikander, Azam; Jiri, Bila; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Ali Hussain, Reshak, Prof. Dr. (ESG, 2014)The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point ... -
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 ... -
First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals
Ali Hussain, Reshak, Prof. Dr.; Sikander, Azam (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 ... -
First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
Ali Hussain, Reshak, Prof. Dr.; Sikander, Azam (Elsevier Ltd., 2013-11)We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (A=P, As and Sb) based on density-functional theory using the local density ... -
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
Sikander, Azam; Ali Hussain, Reshak, Prof. Dr. (Elsevier B.V., 2013)Through the assist of the full-potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric ... -
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
Ali Hussain, Reshak, Prof. Dr.; Sikander, Azam (Electrochemical Science Group (ESG), 2013-08)We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density ... -
Thermoelectric properties, effective mass, chemical bonding, and optical properties of 1,3,6-trimetylo-alloxazine: C₁₃H₁₂N₄O₂
Ali Hussain, Reshak, Prof. Dr.; Jan, Chyský; Sikander, Azam (ESG, 2014)The thermoelectric properties, electronic band structure, density of states, chemical bonding, optical properties, electrons and holes effective mass of 1,3,6-trimetylo-alloxazine are calculated by using the full potential ...