Browsing School of Materials Engineering (Articles) by Author "ft.1958@yahoo.co.uk"

Now showing items 1-1 of 1

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 ...