Modelling of phase transitions by first-principle methods
- 1 July 1998
- journal article
- research article
- Published by Taylor & Francis in Phase Transitions
- Vol. 65 (1-4) , 73-77
- https://doi.org/10.1080/01411599808209281
Abstract
A procedure to study structural phase transitions by calculating the data from an ab initio program is outlined. In particular, the soft mode can be found directly from the Hellman-Feynman force. The anharmonic part of the potential energy is inferred by tracing the total energy surface as a function of the order parameter.Keywords
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