中国物理B ›› 2013, Vol. 22 ›› Issue (3): 37101-037101.doi: 10.1088/1674-1056/22/3/037101

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

Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations

李强, 黄多辉, 曹启龙, 王藩侯   

  1. Key Laboratory of Computational Physics of Sichuan Province, Yibin University, Yibin 644000, China
  • 收稿日期:2012-07-04 修回日期:2012-08-15 出版日期:2013-02-01 发布日期:2013-02-01
  • 基金资助:
    Project supported by the Foundation of Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics, China and the Science and Research Foundation of Educational Committee of Sichuan Province, China (Grant No. 09ZC048).

Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations

Li Qiang (李强), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯)   

  1. Key Laboratory of Computational Physics of Sichuan Province, Yibin University, Yibin 644000, China
  • Received:2012-07-04 Revised:2012-08-15 Online:2013-02-01 Published:2013-02-01
  • Contact: Wang Fan-Hou E-mail:wslypq@126.com
  • Supported by:
    Project supported by the Foundation of Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics, China and the Science and Research Foundation of Educational Committee of Sichuan Province, China (Grant No. 09ZC048).

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摘要： The first-principles projector-augmented wave method employing quasi-harmonic Debye model, is applied to investigate the thermodynamic properties and the phase transition between the trigonal R3c structure and the orthorhombic Pnma structure. It is found that at ambient temperature, the phase transition from the trigonal R3c phase to the orthorhombic Pnma phase is a first-order antiferromagnetic-nonmagnetic and insulator-metal transition, and occurs at 10.56 GPa, which is in good agreement with experimental data. With increasing temperature, the transition pressure decreases almost linearly. Moreover, the thermodynamic properties including Grüneisen parameter, heat capacity, entropy, and the dependences of thermal expansion coefficient on temperature and pressure are also obtained.

关键词: first-principles calculation, BiFeO3, thermodynamic property, phase transition

Abstract: The first-principles projector-augmented wave method employing quasi-harmonic Debye model, is applied to investigate the thermodynamic properties and the phase transition between the trigonal R3c structure and the orthorhombic Pnma structure. It is found that at ambient temperature, the phase transition from the trigonal R3c phase to the orthorhombic Pnma phase is a first-order antiferromagnetic–nonmagnetic and insulator–metal transition, and occurs at 10.56 GPa, which is in good agreement with experimental data. With increasing temperature, the transition pressure decreases almost linearly. Moreover, the thermodynamic properties including Grüneisen parameter, heat capacity, entropy, and the dependences of thermal expansion coefficient on temperature and pressure are also obtained.

Key words: first-principles calculation, BiFeO3, thermodynamic property, phase transition

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

  • 71.15.Mb
65.40.-b (Thermal properties of crystalline solids)