Electronic structure and stability of Mg6TiM (M = Mg,Al, Zn) and their hydrides |
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| Authors: | M. G. Shelyapina D. Fruchart S. Miraglia G. Girard |
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| Affiliation: | 1.Fock Institute of Physics,St. Petersburg State University,Petrodvorets, St. Petersburg,Russia;2.Le Departement Matiere Condensee, Materiaux et Fonctions (MCMF),Institut Néel, Centre National de la Recherche Scientifique (CNRS),Grenoble cedex 9,France |
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| Abstract: | The influence of Al and Zn atoms on the stability of the Mg7Ti compound and its hydride Mg7TiH16 has been studied theoretically. The calculations have been carried out in terms of the full-potential linearized augmented plane wave method. It has been demonstrated that the partial substitution of Al or Zn atoms for magnesium atoms leads to a decrease in the stability of the hydride and to an increase in the stability of the intermetallic compound. |
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