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Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

  • Yoshinori Konishi (a1), Michio Ohsawa (a1), Yoshiyuki Yonezawa (a1), Yoshiya Tanimura (a2), Toyohiro Chikyow (a3) (a4), Toshiyuki Wakisaka (a4), H. Koinuma (a4), Akira Miyamoto (a5), Momoji Kubo (a5) and Katsumi Sasata (a5)...

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.

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Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

  • Yoshinori Konishi (a1), Michio Ohsawa (a1), Yoshiyuki Yonezawa (a1), Yoshiya Tanimura (a2), Toyohiro Chikyow (a3) (a4), Toshiyuki Wakisaka (a4), H. Koinuma (a4), Akira Miyamoto (a5), Momoji Kubo (a5) and Katsumi Sasata (a5)...

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