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Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

Published online by Cambridge University Press:  11 February 2011

Yoshinori Konishi
Affiliation:
Fuji Electric Corporate Research and Development, Ltd., Yokosuka 240–0194, Japan
Michio Ohsawa
Affiliation:
Fuji Electric Corporate Research and Development, Ltd., Yokosuka 240–0194, Japan
Yoshiyuki Yonezawa
Affiliation:
Fuji Electric Corporate Research and Development, Ltd., Yokosuka 240–0194, Japan
Yoshiya Tanimura
Affiliation:
KCM Corporation, Minato-ku, Nagoya, 455–8668, Japan
Toyohiro Chikyow
Affiliation:
National Institute for Materials Science, Tsukuba, 305–0047, Japan Material and Structures laboratory, Tokyo Institute of Technology, Yokohama 226–8503, Japan
Toshiyuki Wakisaka
Affiliation:
Material and Structures laboratory, Tokyo Institute of Technology, Yokohama 226–8503, Japan
H. Koinuma
Affiliation:
Material and Structures laboratory, Tokyo Institute of Technology, Yokohama 226–8503, Japan
Akira Miyamoto
Affiliation:
Department of Materials Chemistry, Tohoku University, Sendai 980–8579, Japan
Momoji Kubo
Affiliation:
Department of Materials Chemistry, Tohoku University, Sendai 980–8579, Japan
Katsumi Sasata
Affiliation:
Department of Materials Chemistry, Tohoku University, Sendai 980–8579, Japan
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Abstract

The prospect of lattice structure and ferroelectricity of SnTiO3 have been studied by first-principles calculations within local density approximation. The results showed that the SnTiO3 has the minimum total energy within almost tetragonal perovskite structure of a=b=3.80 Å, c=4.09 Å. The calculated electronic structure of SnTiO3 resembles that of PbTiO3 because the Ti 3d states, Sn 5s and 5p states hybridize with the O 2p orbitals. The moment of spontaneous polarization of SnTiO3 was estimated as 73 μ C/cm2, which is as large as that of PbTiO3.

Type
Research Article
Copyright
Copyright © Materials Research Society 2003

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References

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