Evidence for (Bi,Pb)-O Covalency in the High TC Ferroelectric PbTiO3-BiFeO3 with Large Tetragonality

被引：109
作者：
Yashima, Masatomo [1 ]
Omoto, Kazuki [2 ]
Chen, Jun [3 ]
Kato, Hiroki [2 ]
Xing, Xianran [3 ]
机构：
[1] Tokyo Inst Technol, Grad Sch Sci & Engn, Dept Chem & Mat Sci, Meguro Ku, Tokyo 1528551, Japan
[2] Tokyo Inst Technol, Interdisciplinary Grad Sch Sci & Engn, Dept Mat Sci & Engn, Midori Ku, Yokohama, Kanagawa 2268502, Japan
[3] Univ Sci & Technol Beijing, Dept Phys Chem, Beijing 100083, Peoples R China
来源：
CHEMISTRY OF MATERIALS | 2011年 / 23卷 / 13期
基金：
中国国家自然科学基金;
关键词：
BiFeO3; PbTiO3; ferroelectric; piezoelectric; crystal structure; electron density; synchrotron; diffraction; Rietveld; maximum-entropy method; first principles; perovskite; lead titanate; ELECTRICAL-PROPERTIES; BIFEO3-PBTIO3; CRYSTAL;
D O I：
10.1021/cm201184y
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Electron-density analyses of tetragonal and cubic 0.4 PbTiO3-0.6 BiFeO3 (PTBF) have indicated that the (Bi,Pb)-O bond in tetragonal PTBF exhibits strong covalency compared with that in cubic phase. Compared with PbO, the BiO exhibits stronger covalency, which would be a key factor of extremely large tetragonality and high TC of PTBF. © 2011 American Chemical Society.
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页码：3135 / 3137
页数：3
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