Ground state structure of BaZrO3: a comparative first-principles study

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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...

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Bibliographic Details
Main Authors:	Bilic, Ante, Gale, Julian
Format:	Journal Article
Published:	American Physical Society 2009
Online Access:	http://hdl.handle.net/20.500.11937/10030

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