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Influence of different exchange correlation potentials on band structure and optical constant calculations of ZrGa2 and ZrGe2 single crystals
(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 ...