中国物理B ›› 2009, Vol. 18 ›› Issue (4): 1574-1577.doi: 10.1088/1674-1056/18/4/047

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Ab initio study on phase transition and magnetism of BiFeO3 under pressure

冯宏剑, 刘发民   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
  • 收稿日期:2008-10-15 修回日期:2008-11-10 出版日期:2009-04-20 发布日期:2009-04-20

Ab initio study on phase transition and magnetism of BiFeO3 under pressure

Feng Hong-Jian(冯宏剑)† and Liu Fa-Min(刘发民)‡   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
  • Received:2008-10-15 Revised:2008-11-10 Online:2009-04-20 Published:2009-04-20

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摘要： In this paper the first-principles calculations within local spin density approximation (LSDA)+U show that BiFeO3 experiences a mixed phase state with P4mm structure being the intermediate phase before the pressure of phase transition is reached. The critical pressure for the insulator--metal transition (IMT) is found to be about 50 GPa. A pressure induced crossover of high-spin states and low-spin states is observed close to the IMT pressure in R3c structure. The LSDA+U calculations account well for the mechanism of the IMT and crossover of spin states predicted in recent experiment (Ref.[1]).

Abstract: In this paper the first-principles calculations within local spin density approximation (LSDA)+U show that BiFeO3 experiences a mixed phase state with P4mm structure being the intermediate phase before the pressure of phase transition is reached. The critical pressure for the insulator--metal transition (IMT) is found to be about 50 GPa. A pressure induced crossover of high-spin states and low-spin states is observed close to the IMT pressure in R3c structure. The LSDA+U calculations account well for the mechanism of the IMT and crossover of spin states predicted in recent experiment (Ref.[1]).

Key words: density functional theory, phase transition, BiFeO3

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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75.30.Kz (Magnetic phase boundaries (including classical and quantum magnetic transitions, metamagnetism, etc.)) 77.80.-e (Ferroelectricity and antiferroelectricity) 71.30.+h (Metal-insulator transitions and other electronic transitions) 61.66.Fn (Inorganic compounds) 75.30.Cr (Saturation moments and magnetic susceptibilities)