Modification of Local Electronic Structures Due to Phase Transition in Perovskite-Type Oxides, SrBO_3 (B=Zr, Ru, Hf)

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Abstract

The local electronic structures are simulated for a perovskite-type oxide with four polymorphous phases, SrZrO<SUB>3</SUB>, 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 ZrO<SUB>6</SUB> 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, SrRuO<SUB>3</SUB> and SrHfO<SUB>3</SUB>. Another type of phase transition occurs by the cooperative ionic displacements along the [100] direction in BaTiO<SUB>3</SUB>. The differences in the local chemical bond are discussed between the two types of phase transitions.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 45(7), 2056-2061, 2004-07-20

    The Japan Institute of Metals and Materials

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Codes

  • NII Article ID (NAID)
    10013336476
  • NII NACSIS-CAT ID (NCID)
    AA1151294X
  • Text Lang
    ENG
  • Article Type
    Journal Article
  • ISSN
    13459678
  • NDL Article ID
    7015670
  • NDL Source Classification
    ZP41(科学技術--金属工学・鉱山工学)
  • NDL Call No.
    Z53-J286
  • Data Source
    CJP  CJPref  NDL  J-STAGE 
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