Endres, F. and Steinmann, P. (2015) Molecular statics simulations of head to head and tail to tail nanodomains of rhombohedral barium titanate. Computational Materials Science, 97, pp. 20-25. (doi: 10.1016/j.commatsci.2014.10.001)
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Abstract
Studies of head to head and tail to tail domain configurations of different sizes are performed in order to discover size effects in rhombohedral barium titanate. To this end, a molecular statics (MS) algorithm is applied to simulate ferroelectric barium titanate in the rhombohedral phase at 0 K (which is the standard restriction of MS). As a result the size effects on polarization patterns as well as the influence on the systems total energies are highlighted.
| Item Type: | Articles |
|---|---|
| Additional Information: | The authors would like to thank the German Research Foundation (DFG) for the financial support of this project under the research unit FOR 1509 Ferroische Funktionsmaterialien. |
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Steinmann, Professor Paul |
| Authors: | Endres, F., and Steinmann, P. |
| College/School: | College of Science and Engineering > School of Engineering > Infrastructure and Environment |
| Journal Name: | Computational Materials Science |
| Publisher: | Elsevier |
| ISSN: | 0927-0256 |
| ISSN (Online): | 1879-0801 |
| Published Online: | 28 October 2014 |
| Related URLs: |
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