Browsing School of Materials Engineering (Articles) by Subject "DFT calculations"

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    • Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds 

      Ali Hussain, Reshak, Prof. Dr.; Kityk, Iwan V.; Ebothe, Jean; Fedorchuk, Anatolii O.; Fedyna, M.F.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, Sushil, Dr. (Elsevier B.V., 2012-01)
      The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants ε2average(ω). We have established that application of ...

    • First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds 

      Ouahrani, Tarik; Rabah, Khenata, Prof. Dr.; Lasri, Boumediene; Ali Hussain, Reshak, Prof. Dr.; Bouhemadou, Abdelmadjid (Elsevier B.V., 2012-09)
      The chemical bonding of the ZnAl 2Se 4, CdAl 2Se 4 and HgAl 2Se 4 defect chalcopyrites has been studied in the framework of the quantum theory of atoms in molecules (AIM). The GW quasi-particle approximation is used to ...