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-Lincoln

Document Type

Article

Date of this Version

2-5-1990

Citation

Physical Review B (February 1990) 64(6)

Comments

Copyright © 1990, 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.