Browsing Journal Articles by Author "sauluck@gmail.com"
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Influence of different exchange correlation potentials on band structure and optical constant calculations of ZrGa2 and ZrGe2 single crystals
Ali Hussain, Reshak, Prof.Dr.; Fedorchuk, Anatolii O.; Lakshminarayana, Gandham; Alahmed, Zeyad A.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, Sushil (Elsevier B.V., 2013-10)The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. We have employed different approximations for the exchange correlation potentials, namely: LDA, GGA and ... -
Linear and nonlinear optical susceptibilities and the hyperpolarizability of borate LiBaB9O15 single-crystal: theory and experiment
Ali Hussain, Reshak, Prof. Dr.; Chen, Xuean; Auluck, Sushil; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Chysky, Jan; Wojciechowski, Artur; Kityk, Ivan V. (American Chemical Society, 2013-11)The single-crystal borate LiBaB9O15 was synthesized by a high-temperature solution reaction and structurally determined by the single-crystal X-ray diffraction technique. It crystallizes in the noncentrosymmetric space ... -
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 ...