Comparative First-Principles Study of ATiO3 Perovskite Oxides ($\text{A}=\text{Ba}$, Sr, and Pb)
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概要
- 論文の詳細を見る
A comparative study of the electronic structures of BaTiO3, SrTiO3, and PbTiO3 perovskite oxides is performed in order to identify the atomistic factors governing the occurrence of a ferroelectric or antiferrodistortive (rotating-type) phase transition in ATiO3 perovskite oxides. The discrete variational-X$\alpha$ molecular orbital method is employed to calculate the electronic structures of BaTiO3, SrTiO3, and PbTiO3 in a cubic lattice. The changes in the strength of the A–O ($\text{A}=\text{Ba}$, Sr, and Pb) and Ti–O covalent interactions are determined as a function of the rotation angle of TiO6 octahedron and the ferroelectric displacement of Ti and O. A comparison of the calculated results indicates that the rotation of TiO6 octahedron and the ferroelectric displacement are dominated by the A–O and Ti–O covalent interactions, and that the type of phase transition that occurs (ferroelectric or antiferrodistortive) in these perovskite oxides is governed by the delicate balance between the strength of the A–O and Ti–O covalent interactions.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2007-03-15
著者
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Terauchi Hikaru
School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan
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Ishizumi Keisuke
School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan
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Kawanishi Hironori
School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan
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Takahashi Isao
School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan
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Hayafuji Yoshinori
School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan
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