Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations
The first-principles projector-augmented wave method employing the 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 trans...
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| Veröffentlicht in: | 中国物理B：英文版 2013-03 (3), p.414-420 |
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| container_title | 中国物理B：英文版 |
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| creator | 李强 黄多辉 曹启龙 王藩侯 |
| description | The first-principles projector-augmented wave method employing the 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 Grneisen parameter,heat capacity,entropy,and the dependences of thermal expansion coefficient on temperature and pressure are also obtained. |
| doi_str_mv | 10.1088/1674-1056/22/3/037101 |
| format | Article |
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| identifier | ISSN: 1674-1056 |
| ispartof | 中国物理B：英文版, 2013-03 (3), p.414-420 |
| issn | 1674-1056 2058-3834 |
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| source | IOP Publishing Journals |
| subjects | 德拜模型 热力学性质 热膨胀系数 环境温度 相变 第一原理计算 第一性原理 铁酸 |
| title | Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations |
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