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Electronic and Structural Properties of ABO3: Role of the B-O Coulomb Repulsions for Ferroelectricity

1
Corporate R&D Headquarters, Canon Inc., 3-30-2 Shimomaruko, Ohta-ku, Tokyo 146-8501, Japan
2
Materials and Structures Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8502, Japan
3
Department of Innovative and Engineered Materials, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8502, Japan
*
Author to whom correspondence should be addressed.
Materials 2011, 4(1), 260-273; https://doi.org/10.3390/ma4010260
Received: 30 December 2010 / Accepted: 14 January 2011 / Published: 17 January 2011
(This article belongs to the Special Issue Advances in Ferroelectric & Piezoelectric Materials)
We have investigated the role of the Ti–O Coulomb repulsions in the appearance of the ferroelectric state in BaTiO3 as well as the role of the Zn–O Coulomb repulsions in BiZn0.5Ti0.5O3, using a first-principles calculation with optimized structures. In tetragonal BaTiO3, it is found that the Coulomb repulsions between Ti 3s and 3p states and O 2s and 2p states have an important role for the appearance of Ti ion displacement. In BiZn0.5Ti0.5O3, on the other hand, the stronger Zn–O Coulomb repulsions, which are due to the 3s, 3p, and 3d (d10) states of the Zn ion, have more important role than the Ti–O Coulomb repulsions for the appearance of the tetragonal structure. Our suggestion is consistent with the other ferroelectric perovskite oxides ABO3 in the appearance of tetragonal structures as well as rhombohedral structures. View Full-Text
Keywords: ferroelectrics; electronic band structure; phase transitions; coulomb repulsion ferroelectrics; electronic band structure; phase transitions; coulomb repulsion
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Miura, K.; Azuma, M.; Funakubo, H. Electronic and Structural Properties of ABO3: Role of the B-O Coulomb Repulsions for Ferroelectricity. Materials 2011, 4, 260-273.

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