Anti-polarity in ideal BiMnO3

被引：100

作者：

Baettig, Pio

Seshadri, Ram

Spaldin, Nicola A. ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

[2] Univ Fribourg, Dept Chem, CH-1700 Fribourg, Switzerland

[3] Hiroshima Univ, ADSM, Dept Quantum Matter, Higashihiroshima 7398530, Japan

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2007年 / 129卷 / 32期

关键词：

D O I：

10.1021/ja073415u

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure and properties of the possible multiferroic, BiMnO3, are calculated using the LDA+U method of density functional theory. The symmetry is found to be centrosymmetric C2/c with zero ferroelectric polarization. The stereochemically active Bi lone pairs form local dipole moments which order in an anti-polar arrangement.

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页码：9854 / +

页数：3

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