Аннотация
In this work we have performed atomistic simulations for the Na2ThF6
compound in order to investigate the predicted ferroelastoelectric and
ferrobielastic P (6) over bar 2m -> P321 structural phase transition
induced by hydrostatic pressure. The set of potentials obtained describe
very well the structural parameters and dielectric constants at room
temperature and pressure. On increasing pressure this phase transition
occurs at around 6 GPa and has been observed from anomalous changes in
several calculated observables. The elastic constant and piezoelectric
coefficient tensors satisfy the symmetry criteria imposed by the P (6)
over bar 2m -> P321 ferroic phase transition.
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