論文

査読有り 筆頭著者 責任著者 国際誌
2009年1月6日

Ab initio study of ferroelectricity in edged PbTiO3 nanowires under axial tension

PHYSICAL REVIEW B
  • Shimada Takahiro
  • ,
  • Tomoda Shogo
  • ,
  • Kitamura Takayuki

79
2
開始ページ
024102
終了ページ
024102
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/physrevb.79.024102
出版者・発行元
American Physical Society

The atomistic and electronic structures of PbTiO3 nanowires with characteristic edges consisting of (100) and (010) surfaces and the crucial role of axial tensile strain on ferroelectricity have been investigated by means of ab initio density-functional theory calculations. Ferroelectricity is enhanced at the edge of the PbO-terminated nanowire because the Pb-O covalent bond that predominates ferroelectric distortions is locally strengthened. On the other hand, a considerable suppression is found in the TiO2-terminated nanowire, caused by the charge transfer from the Pb-O site to the Ti-O site. Surprisingly, the smallest PbO-terminated nanowire with a cross section of only one-unit cell can possess ferroelectricity while ferroelectricity disappears in the TiO2-terminated nanowires with a cross section smaller than four-by-four cells (diameter of about 17 Å). However, ferroelectricity is recovered by axial tension, where smaller nanowires require larger critical strains.

リンク情報
DOI
https://doi.org/10.1103/physrevb.79.024102
CiNii Articles
http://ci.nii.ac.jp/naid/120001462566
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:000262978100027&DestApp=WOS_CPL
URL
http://link.aps.org/article/10.1103/PhysRevB.79.024102
URL
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.79.024102/fulltext
ID情報
  • DOI : 10.1103/physrevb.79.024102
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • CiNii Articles ID : 120001462566
  • CiNii Books ID : AA11187113
  • Web of Science ID : WOS:000262978100027

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