Hostname: page-component-5d59c44645-hb754 Total loading time: 0 Render date: 2024-02-28T05:46:54.631Z Has data issue: false hasContentIssue false

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERECES

1. Cohen, R. E. and Krakauer, H., Phys. Rev. B42, 6416 (1990).Google Scholar
2. Cohen, R. E., Nature 358, 136 (1992).Google Scholar
3. Postnikov, A. V., Neumann, T., Borstel, G. and Methfessel, M., Phys. Rev. B48, 5910 (1993).Google Scholar
4. Saghi-Szabo, G., Cohen, R. E. and Krakauer, H., Phys. Rev. Lett. 80, 4321 (1998).Google Scholar
5. Miyazawa, H., Natori, E., Miyashita, S., Shimoda, T., Ishii, F. and Oguchi, T., Jpn. J. Appl. Phys. 39, 5679 (2000).Google Scholar
6. Landolt-Bornstein, , 16 Springer-Verlag, Berlin-Heidelberg (1981).Google Scholar
7. Wu, L., Wu, C.-C. and Wu, M.-M., J. of Electronic Materials, 19, 197 (1990).Google Scholar
8. Wakino, K., Minami, K. and Tamura, H., J. am. Ceram. Soc, 67, 278 (1984).Google Scholar
9. Guo, X., Chen, Z., Dai, S. and Zhou, Y., J. Appl. Phys., 88, 4758 (2000).Google Scholar
10. Ahrens, L. H., Geochim. Cosmochim. Acta 2, 155 (1952).Google Scholar
11. van Dover, R. B., Schneemeyer, L. F. and Fleming, R. M., Nature 392, 162 (1998).Google Scholar