Electronic and structural properties of BaTiO3: A proposal about the role of Ti 3s and 3p states for ferroelectricity

Miura K; Furuta T; Funakubo H

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Electronic and structural properties of BaTiO3: A proposal about the role of Ti 3s and 3p states for ferroelectricity

机译：Electronic and structural properties of BaTiO3: A proposal about the role of Ti 3s and 3p states for ferroelectricity

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We have investigated the role of the Coulomb repulsions between Ti 3s and 3p states and O 2s and 2p states in ferroelectric BaTiO3, using a first-principles calculation with optimized structures. It has been found that the Coulomb repulsions between Ti 3s and 3p(x(y)) states and O-x(y) 2s and 2p(x(y)) states are closely related to the appearance of Ti ion displacement in tetragonal BaTiO3. The mechanism of the Ti-O Coulomb repulsions also seems to be consistent with the appearance of Ti ion displacement in rhombohedral BaTiO3. Our investigation suggests that the Coulomb repulsions between Ti 3s and 3p(x(y)) states and O-x(y) 2s and 2p(x(Y)) states have an important role in the appearance of the ferroelectric state in tetragonal BaTiO3.

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来源
《Solid State Communications》 |2010年第4期|205-208|共4页
作者
Miura K; Furuta T; Funakubo H;
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作者单位

Corporate R&D Headquarters, Canon Inc., 3-30-2 Shimomaruko, Ohta, Tokyo 146-8501, Japan;

Department of Innovative and Engineered Materials, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8502, Japan;

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正文语种英语
中图分类固体物理学;
关键词
Coulomb repulsions; BaTiO3; states;

Electronic and structural properties of BaTiO3: A proposal about the role of Ti 3s and 3p states for ferroelectricity

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