論文

査読有り
2013年5月

Hybrid Hartree-Fock density functional study of charged point defects in ferroelectric PbTiO3

PHYSICAL REVIEW B
  • Takahiro Shimada
  • ,
  • Taku Ueda
  • ,
  • Jie Wang
  • ,
  • Takayuki Kitamura

87
17
開始ページ
174111
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/PhysRevB.87.174111
出版者・発行元
AMER PHYSICAL SOC

The nature of intrinsic point defects, i.e., energetic, ferroelectric, and electronic properties of vacancies in ferroelectric PbTiO3, is studied using first-principles calculations based on the hybrid Hartree-Fock density functional, which correctly reproduces the band gap and thus provides the accurate defect electronic states. The oxygen vacancies are found to behave as double shallow donors and are thermodynamically stable over a wide range of Fermi levels under oxygen-poor conditions, while Pb vacancies are likely to be formed under oxygen-rich conditions and act as double shallow acceptors, which lead to p-type conductivity. The result shows good consistency with the relevant experimental observations. The ferroelectric distortion is disturbed anisotropically outward by oxygen vacancies and is characterized by localized defect electronic states contributed by d orbitals. In contrast, an isotropically inward ferroelectric disturbance is found around Pb and Ti vacancies. Such a ferroelectric disturbance is strongly enhanced by the charging of vacancies, except for Pb vacancies that induce delocalized defect states.

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.87.174111
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000319349500002&DestApp=WOS_CPL
URL
http://repository.kulib.kyoto-u.ac.jp/dspace/handle/2433/175245
ID情報
  • DOI : 10.1103/PhysRevB.87.174111
  • ISSN : 1098-0121
  • Web of Science ID : WOS:000319349500002

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