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JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS
Volume 44, Issue 9B, Pages 7130-7133Publisher
JAPAN SOC APPLIED PHYSICS
DOI: 10.1143/JJAP.44.7130
Keywords
electric polarization; first-principles calculation; Berry-phase method; ferro-orbital ordering; antiferromagnetic ordering
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Giant electric polarization of more than 150 mu C/cm(2) is predicted for PbVO3 and BiCoO3 on the basis of the first-principles Berry-phase method. The stable crystal structure is tetragonally distorted with a large c/a ratio and significant ionic displacements breaking centrosymmetry. In PbVO3, the key factor that stabilizes such a highly distorted structure and realizes an insulating electronic structure, leading to giant polarization, is the coexistence of ferro-orbital and antiferro-spin orderings in the V4+ d(1) configuration. It is shown that the same electronic mechanism works also for BiCoO3 with Co3+ d(6) configuration.
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