Orbital hybridization and covalency in paraelectric and ferroelectric SrBi2Nb2O9

Y. Shimakawa, H. Imai, H. Kimura, S. Kimura, Y. Kubo, E. Nishibori, M. Takata, M. Sakata, K. Kato, Z. Hiroi

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23 Citations (Scopus)

Abstract

Electron-density distributions of paraelectric and ferroelectric SrBi2Nb2O9 were analyzed by means of synchrotron x-ray diffraction. The obtained electron-density distributions well reproduced the atomic arrangements of the material. Bonding electrons due to hybridization of orbitals were clearly seen in the Nb-O bonds in the octahedron and in the Bi-O bonds in the Bi2O2 layer. The hybridization between Nb(4d) and O(2p) orbitals was enhanced in the ferroelectric phase, and one of the Nb-O bonds showed a strong covalent character below the ferroelectric Curie temperature. Weak hybridization of the Sr(5s) with O(2p) orbitals appears to play an important role in structural distortion and ferroelectric polarization. The changes in the electron-density distribution through the ferroelectric phase transition are similar to those observed in ferroelectric PbTiO3 perovskite.

Original languageEnglish
Article number144110
Pages (from-to)1441101-1441105
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number14
Publication statusPublished - 2002 Oct 1
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Shimakawa, Y., Imai, H., Kimura, H., Kimura, S., Kubo, Y., Nishibori, E., Takata, M., Sakata, M., Kato, K., & Hiroi, Z. (2002). Orbital hybridization and covalency in paraelectric and ferroelectric SrBi2Nb2O9. Physical Review B - Condensed Matter and Materials Physics, 66(14), 1441101-1441105. [144110].