Drummond, Neil and Ackland, G. J. (2002) Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials. Physical Review B, 65 (18). ISSN 1550-235X
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Official URL: http://dx.doi.org/10.1103/PhysRevB.65.184104
Abstract
We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.
| Item Type: | Article |
|---|---|
| Journal or Publication Title: | Physical Review B |
| Additional Information: | © 2002 The American Physical Society |
| Subjects: | Q Science > QC Physics |
| Departments: | Faculty of Science and Technology > Physics |
| ID Code: | 55621 |
| Deposited By: | ep_importer_pure |
| Deposited On: | 10 Jul 2012 10:13 |
| Refereed?: | Yes |
| Published?: | Published |
| Last Modified: | 26 Jul 2012 20:40 |
| Identification Number: | |
| URI: | http://eprints.lancs.ac.uk/id/eprint/55621 |
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