Browsing Center of Excellence for Geopolymer and Green Technology (CEGEOGTECH) (Articles) by Author "sikander.physicst@gmail.com"
Now showing items 1-9 of 9
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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 ... -
The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS4
Ali Hussain, Reshak, Prof. Dr.; Sikander, Azam (Springer Berlin Heidelberg, 2013-11)The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS4 compound with the monoclinic structure have been investigated using a full-relativistic version of the ... -
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 ... -
Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
Sikander, Azam; Ali Hussain, Reshak, Prof. Dr. (Elsevier B.V., 2014-09)The energy band structure, density of states and electronic charge density for MUO3 (M = Na; K; Rb) compound has been inspected in support of density functional theory (DFT). We have employed the GGA + U to treat the ... -
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 ...