First-Principles Predictions of Giant Electric Polarization
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概要
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Giant electric polarization of more than 150 μC/cm2 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+ d1 configuration. It is shown that the same electronic mechanism works also for BiCoO3 with Co3+ d6 configuration.
- 2005-09-15
著者
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Oguchi Tamio
Department Of Engineering Physics The University Of Electro-communications
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Shishidou Tatsuya
Department Of Materials Science Faculty Of Science Hiroshima University
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Ishii Fumiyuki
ERATO-SSS/JST, AIST, Tsukuba 305-8562, Japan
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Oguchi Tamio
Department of Quantum Matter, ADSM, Hiroshima University, 1-3-1 Kagamiyama, Higashihiroshima 739-8530, Japan
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Uratani Yoshitaka
Department of Quantum Matter, ADSM, Hiroshima University, 1-3-1 Kagamiyama, Higashihiroshima 739-8530, Japan
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Shishidou Tatsuya
Department of Quantum Matter, ADSM, Hiroshima University, 1-3-1 Kagamiyama, Higashihiroshima 739-8530, Japan
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