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

doi:10.1088/1674-1056/22/3/037101

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.

Keywords: first-principles calculation BiFeO₃ thermodynamic property phase transition

Received: 04 July 2012
Revised: 15 August 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	64.70.K-
	65.40.-b	(Thermal properties of crystalline solids)

Fund: 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).

Corresponding Authors: Wang Fan-Hou
E-mail: wslypq@126.com

Cite this article:

Li Qiang (李强), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯) Phase transition and thermodynamic properties of BiFeO₃ from first-principles calculations 2013 Chin. Phys. B 22 037101

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

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