Possible ferroelectricity in SnTiO3 by first-principles calculations

Yoshinori Konishi; Michio Ohsawa; Yoshiyuki Yonezawa; Yoshiya Tanimura; Toyohiro Chikyow; Toshiyuki Wakisaka; H. Koinuma; Akira Miyamoto; Momoji Kubo; Katsami Sasata

Possible ferroelectricity in SnTiO₃ by first-principles calculations

Yoshinori Konishi, Michio Ohsawa, Yoshiyuki Yonezawa, Yoshiya Tanimura, Toyohiro Chikyow, Toshiyuki Wakisaka, H. Koinuma, Akira Miyamoto, Momoji Kubo, Katsami Sasata

Research output: Contribution to journal › Conference article › peer-review

20 Citations (Scopus)

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=fr=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.

Original language	English
Pages (from-to)	211-216
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	748
Publication status	Published - 2003 Jul 28
Event	Ferroelectric Thin Films XI - Boston, MA, United States Duration: 2002 Dec 2 → 2002 Dec 5

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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Possible ferroelectricity in SnTiO₃ by first-principles calculations. / Konishi, Yoshinori; Ohsawa, Michio; Yonezawa, Yoshiyuki; Tanimura, Yoshiya; Chikyow, Toyohiro; Wakisaka, Toshiyuki; Koinuma, H.; Miyamoto, Akira; Kubo, Momoji; Sasata, Katsami.

In: Materials Research Society Symposium - Proceedings, Vol. 748, 28.07.2003, p. 211-216.

Research output: Contribution to journal › Conference article › peer-review

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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=fr=3.80 {\AA}, c=4.09 {\AA}. 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.",

author = "Yoshinori Konishi and Michio Ohsawa and Yoshiyuki Yonezawa and Yoshiya Tanimura and Toyohiro Chikyow and Toshiyuki Wakisaka and H. Koinuma and Akira Miyamoto and Momoji Kubo and Katsami Sasata",

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AU - Konishi, Yoshinori

AU - Ohsawa, Michio

AU - Yonezawa, Yoshiyuki

AU - Tanimura, Yoshiya

AU - Chikyow, Toyohiro

AU - Wakisaka, Toshiyuki

AU - Koinuma, H.

AU - Miyamoto, Akira

AU - Kubo, Momoji

AU - Sasata, Katsami

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N2 - 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=fr=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.

AB - 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=fr=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.

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