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

Authors

H. M. Lu, University of Nebraska - Lincoln
John R. Hardy, University of Nebraska - LincolnFollow

Date of this Version

2-5-1990

Comments

Published in Phys. Rev. B VOLUME 64, NUMBER 6, 5 February 1990. Copyright © 1990 The American Physical Society. Used by permission.

Abstract

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.