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John R. Hardy Papers
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Document Type
Article
Date of this Version
2-5-1990
Citation
Physical Review B (February 1990) 64(6)
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.
Comments
Copyright © 1990, American Physical Society. Used by permission