Abstract

After showing how the effective charges are related to the superionic properties, the pressure dependence of the localized effective charges in copper halides is focused, where interesting material dependence has been reported. Namely, the localized effective charges in Cul, CuBr and CuCl increases, remains almost constant and decreases with pressure, respectively. By using the results of an ab initio simulation, i t is found that in Cul, the Cu d-electrons contribute largely to the localized effective charge. For CuCl this contribution is diminished when compared with Cur.

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