Research Papers in Physics and Astronomy

 

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.

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