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The pressure-induced structural phase transition of MgF2 is studied for the first time by constant-pressure molecular dynamics. Our results demonstrate the transformation from low symmetry rutile structure to CaF2-type structure under high pressure, which is in agreement with the experimental observation. Details of atomic configurations evolving with pressure have been examined and a mechanism for the rutile-flourite transition has been proposed.
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Nga et al. (1993) studied this question.
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