First-principles simulations of ionic molecular solids: The phase transitions inK2SeO4
Hardy, J. R.
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CitationLu, H. M., and J. R. Hardy. 1990. “First-Principles Simulations of Ionic Molecular Solids: The Phase Transitions inK2SeO4.” Physical Review Letters 64 (6) (February 5): 661–664. doi:10.1103/physrevlett.64.661.
AbstractWe 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 K2Se04 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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