Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

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

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  • MRS Proceedings

    MRS Proceedings 748 2002

    Springer Science and Business Media LLC

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