First-Principles Study of Lead-Free Piezoelectric SnTiO3
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概要
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We perform first-principles electronic structure calculations for the lead-free perovskite SnTiO3. Structural optimization is carried out to get the stable tetragonal $P4mm$ structure. Frozen-phonon calculation shows the lattice instability at the centrosymmetric tetragonal $P4/mmm$ structure and the local stability of the $P4mm$ structure. By using the Berry-phase method, the electric polarization and the piezoelectric coefficients are evaluated and found to be comparable with those of PbTiO3.
- 2008-09-25
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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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, Hiroshima 739-8530, Japan
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