Pressure-induced structural, electronic, and magnetic effects in BiFeO3

被引：55

作者：

Gonzalez-Vazquez, O. E. ^{[1
]}

Iniguez, Jorge ^{[1
]}

机构：

[1] CSIC, Inst Ciencia Mat Barcelona, ICMAB, Bellaterra 08193, Spain

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 06期

关键词：

ab initio calculations; bipolar transistor switches; bismuth compounds; electronic structure; ferroelectric materials; magnetomechanical effects; metallisation; multiferroics; AUGMENTED-WAVE METHOD; TRANSITION; STATE; CRYSTAL;

D O I：

10.1103/PhysRevB.79.064102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a first-principles study of multiferroic BiFeO3 at high pressures. Our work reveals the main structural (change in Bi's coordination and suppression of the ferroelectric distortion), electronic (spin crossover and metallization), and magnetic (loss of order) effects favored by compression and how they are connected. Our results are consistent with the striking manifold transition observed experimentally by Gavriliuk [Phys. Rev. B 77, 155112 (2008)] and provide an explanation for it.

引用

页数：6

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