Spontaneous Polarization and Local Structures in Ca-substituted BaTiO₃

• Imura Ryota

  Research Center for Advanced Science and Technology, The University of Tokyo

• Kitanaka Yuuki

  Research Center for Advanced Science and Technology, The University of Tokyo

• Oguchi Takeshi

  Research Center for Advanced Science and Technology, The University of Tokyo

• Noguchi Yuji

  Research Center for Advanced Science and Technology, The University of Tokyo

• Miyayama Masaru

  Research Center for Advanced Science and Technology, The University of Tokyo

抄録

We have investigated the local structure and spontaneous polarization (P_s) of Ba_1-xCa_xTiO₃ (BCT) by density functional theory (DFT) calculations. The DFT calculations based on a supercell approach show that Ca atoms are markedly displaced cooperatively with the adjacent Ti atoms along the P_s direction. It is suggested that the CaTiO₃-like octahedral rotation is constructed in the BCT supercell around the Ca atoms, which is the origin of the smaller P_s of BCT.

収録刊行物

• Transactions of the Materials Research Society of Japan

  Transactions of the Materials Research Society of Japan 39 (2), 121-124, 2014

  一般社団法人 日本MRS

キーワード

• Barium titanate
• Ca substitution
• BCT
• Spontaneous polarization
• DFT calculations

詳細情報

• CRID: 1390282680488615168
• NII論文ID: 130005004307
• DOI: 10.14723/tmrsj.39.121
• ISSN: 21881650
• ISSN: 13823469
• Web Site: https://www.jstage.jst.go.jp/article/tmrsj/39/2/39_121/_pdf
• 本文言語コード: ja
• データソース種別:
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