Electronic Structures of PbTiO_3: I. Covalent Interaction between Ti and O Ions

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概要

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• We calculated the electronic structures of ferroelectric PbTiO_3 using the discrete variational Xα cluster method. From our investigation of the π bond between the titanium ion and the oxygen ion, we found that the role of lead ions is to bring about a spatial change in the oxygen 2p orbital by covalent interaction between oxygen 2p and lead 6s orbitals. This change favours titanium ion displacement. Moreover, from the investigation or the σ bond, we found that the role of the Madelung potential is to cause the spatial changes in the titanium orbitals; the long-range Coulomb interaction causes a stronger σ bond. We conclude that the origins of ferroelectricity in PbTiO_3 are (i) the spatial change in the oxygen 2p orbital due to covalent interaction between oxygen 2p and lead 6s orbitals and (ii) the spatial changes in the titanium orbitals due to the Madelung potential.

• 社団法人応用物理学会の論文
• 1998-12-15

著者

• Tanaka Masahiro

  Research Center Sony Corporation

• Miura Kaoru

  Research Center Sony Corporation

• Miura Kaoru

  Research Center Sony Corporation:(present Address) Joint Research Center For Atom Technology Angstro

関連論文

• Difference in the Electronic Structure of SrBi_2Ta_2O_9) and SrBi_2Nb_2O_9
• The Effect of Bi Ions Substituting at the Sr Site in SrBi2Ta2O9
• Electronic Structures of PbTiO_3: I. Covalent Interaction between Ti and O Ions
• Electronic Structures of PbTiO_3: II. Properties of Pb Ion Displacement

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