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dc.contributor.authorBilic, Ante
dc.contributor.authorGale, Julian
dc.date.accessioned2017-01-30T11:16:23Z
dc.date.available2017-01-30T11:16:23Z
dc.date.created2009-05-10T20:02:12Z
dc.date.issued2009
dc.identifier.citationBilic, Ante and Gale, Julian. 2009. Ground state structure of BaZrO3: a comparative first-principles study. Physical Review B. 79 (17): pp. 174107-1;174107-9.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/10030
dc.identifier.doi10.1103/PhysRevB.79.174107
dc.description.abstract

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 instability manifests itself through imaginary frequency modes along the whole R-M edge of the Brillouin zone. The computations predict an orthorhombic crystal structure of the material, only slightly distorted from the cubic lattice, with an eight times larger unit cell and alternate ZrO6 octahedra slightly rotated in opposite directions around the Cartesian axes. The apparent disagreement with some of the previous first-principles results regarding the nature of the ground-state structure is considered in detail. The neglect of the barium 5s2 and 5p6 electrons in the valence configuration of Ba is found to be responsible for the previously reported erroneous results.

dc.publisherAmerican Physical Society
dc.titleGround state structure of BaZrO3: a comparative first-principles study
dc.typeJournal Article
dcterms.source.volume79
dcterms.source.number17
dcterms.source.startPage174107
dcterms.source.endPage1;174107
dcterms.source.issn10980121
dcterms.source.titlePhysical Review B
curtin.note

Copyright ©2009 The American Physical Society

curtin.note

The Journal's website is available at: http://prb.aps.org/

curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusOpen access
curtin.facultySchool of Science
curtin.facultyScience and Engineering


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