Magnetism and electronic properties of BiFeO3 under lower pressure

[摘要] An initio calculations show an antiferromagnetic-ferromagnetic phase transition around 910 GPa and a magnetic anomaly at 12 GPa in BiFeO3. The magnetic phase transition also involves a structural and insulator-metal transition. The G-type AFM configuration under pressure leads to an increase of the y component and a decrease of the z component of the magnetization, which is caused by the splitting of the d(z)(2) orbital from doubly degenerate e(g) states. Our results agree with the recent experimental results. (C) 2010 Elsevier B.V. All rights reserved.

[发布日期] 2010-12-01

[关键词] G-type AFM structure;Phase transition;Dzyaloshinskii-Moriya interaction (DMI)