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 journalConference articlepeer-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 languageEnglish
Pages (from-to)211-216
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume748
Publication statusPublished - 2003 Jul 28
EventFerroelectric Thin Films XI - Boston, MA, United States
Duration: 2002 Dec 22002 Dec 5

ASJC Scopus subject areas

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

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