Browsing School of Materials Engineering (Articles) by Author "Kityk, I. V."
Now showing items 1-3 of 3
-
Effect of increasing tellurium content on the electronic and optical properties of cadmium selenide telluride alloys CdSe1-xTe x: An ab initio study
Ali Hussain, Reshak, Prof. Dr.; Kityk, I. V.; Khenata, R.; Auluck, S. (Elsevier B.V., 2011-06-16)An all electron full potential linearized augmented plane wave method, within a framework of GGA (EV-GGA) approach, has been used for an ab initio theoretical study of the effect of increasing tellurium content on the band ... -
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Kityk, I. V.; Khenata, R.; Auluck, S. (Elsevier Inc., 2011-08)From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the ... -
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, S.; Minofar, B.; Kityk, I. V. (American Institute of Physics, 2011-05-16)The present calculations were performed using all-electron full potential linearized augmented plane wave method based on the density functional theory. We have optimized the structure of the double-cubane single crystal ...