論文

査読有り 筆頭著者 責任著者 国際共著 国際誌
2011年3月28日

Coexistence of rectilinear and vortex polarizations at twist boundaries in ferroelectric PbTiO_{3} from first principles

Physical Review B
  • Shimada Takahiro
  • ,
  • Wang Xiaoyuan
  • ,
  • Tomoda Shogo
  • ,
  • Marton Pavel
  • ,
  • Elsässer Christian
  • ,
  • Kitamura Takayuki

83
9
開始ページ
094121
終了ページ
094121
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/physrevb.83.094121
出版者・発行元
American Physical Society

Atomic and electronic structures as well as ferroelectricity at Σ5(001) twist boundaries in ferroelectric PbTiO_{3} have been investigated using first-principles (ab initio) density-functional theory calculations within the local-density approximation. The twist-boundary structure with the coincidence site lattice of O-Pb and O-O is found to be energetically favorable. At the twist boundary, rectilinear spontaneous polarization along the normal direction to the boundary is highly enhanced because of the locally strengthened covalent Pb-O bond, which predominates ferroelectricity in PbTiO_{3}. Interestingly, we found vortex or toroidal polarization in the twist-boundary plane coexisting with the rectilinear polarization. The vortex polarization arises from rotational in-plane displacement induced by the twisted misorientation of lattices. An applied tensile strain tends to increase the rectilinear polarization, especially at the twist boundary. On the other hand, the vortex polarization is suppressed upon application of a tensile strain and finally disappears at a critical strain in the TiO_{2} layer of the boundary, whereas the PbO layer exhibits the opposite tendency.

リンク情報
DOI
https://doi.org/10.1103/physrevb.83.094121
CiNii Articles
http://ci.nii.ac.jp/naid/120003338832
CiNii Books
http://ci.nii.ac.jp/ncid/AA11187113
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000288854300003&DestApp=WOS_CPL
URL
http://link.aps.org/article/10.1103/PhysRevB.83.094121
URL
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.83.094121/fulltext
ID情報
  • DOI : 10.1103/physrevb.83.094121
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • CiNii Articles ID : 120003338832
  • CiNii Books ID : AA11187113
  • Web of Science ID : WOS:000288854300003

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