Ground state structure of BaZrO3: a comparative first-principles study
First-principles calculations, based on density-functional theory, are exploited to investigate the nature of the ground-state structure of barium zirconate. The experimentally observed simple-cubic structure is found to be dynamically unstable against an antiferrodistortive transformation. This ins...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
American Physical Society
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/10030 |