Structural Optimization with the KKR Method and Its Application to Interstitial Impurities in Mg
Structural optimization based on the Korringa-Kohn-Rostoker band structure calculation is applied to Mg-N and Mg-Li super-cell structures simulating Mg based interstitial impurity systems. It is demonstrated that the simultaneous optimization of both the electronic structure and the local lattice relaxation works fairly well in this scheme. Especially, the force calculation provides reliable information necessary for the structural optimization even in rather early stage of the iteration of the density functional self-consistency. Owing to the small super-cells used in the calculation, however, the resulting lattice relaxation of Mg atoms around the impurities turns out as big as 25~30%, which is considerably bigger than the experimental observation ~15%for Mg-N.
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