Modification of Local Electronic Structures Due to Phase Transition in Perovskite-Type Oxides, SrBO3 (B = Zr, Ru, Hf)

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  • Yoshino Masahito
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University
  • Yukawa Hiroshi
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University
  • Morinaga Masahiko
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University

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  • Modification of Local Electronic Structures Due to Phase Transition in Perovskite-Type Oxides, SrBO<SUB>3</SUB> (B=Zr, Ru, Hf)

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The local electronic structures are simulated for a perovskite-type oxide with four polymorphous phases, SrZrO3, using the DV-Xα molecular orbital method. It is found that a series of phase transitions occurs at certain temperatures so as to retain not only the Zr-O bond strength, but also the Sr-O bond strength, by the tilting of ZrO6 octahedra and the attendant accommodation to the Zr-O and the Sr-O interionic distances. The occurrence of such smart phase transitions is observed in other perovskite-type oxides, SrRuO3 and SrHfO3. Another type of phase transition occurs by the cooperative ionic displacements along the [100] direction in BaTiO3. The differences in the local chemical bond are discussed between the two types of phase transitions.

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