First-Principles Simulations of Ionic Molecular Solids: The Phase Transitions in K2SeO4.

摘要

We present a new approach to first-principles simulations of the statics and dynamics of ionic molecular crystals. It is shown that the new method gives very realistic simulations of the phase transitions in K2SeO4 and that a double-well type of structure in the potential-energy surface is the driving mechanism of these phase transitions.