Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature
文献类型：期刊论文
| 作者 | C. Lu ; X. Q. Yang ; C. Y. Zhu ; X. Y. Kuang |
| 刊名 | Dalton Transactions
 |
| 出版日期 | 2012 |
| 卷号 | 41期号:32页码:9781-9788 |
| 关键词 | electronic-structure 43 k superconductivity crystals instabilities transition fese1-xtex dynamics phase state |
| ISSN号 | 1477-9226 |
| 中文摘要 | A theoretical investigation on structural and thermodynamic properties of 11-type iron-based superconductor FeSe at high pressure and high temperature was performed by employing the first-principles method based on the density functional theory. Some structural parameters of FeSe in both tetragonal and hexagonal phases are reported. According to the fourth-order Birch-Murnaghan equation of states, the transition pressure P-t of FeSe from the PbO-type phase to the NiAs-type phase was determined. The calculated results are found to be in good agreement with the available experimental data. Based on the quasi-harmonic Debye model, the pressure and temperature dependence of the thermodynamic properties for hexagonal phase FeSe were investigated. Our theoretical calculations suggest that the pressure and temperature have significant effects on the heat capacity, vibrational internal energy, vibrational entropy, vibrational Helmholtz free energy, thermal expansion coefficient and Debye temperature. Even though few theoretical reports on the structural properties of FeSe are found in the current literature, to our knowledge, this is a novel theoretical investigation on the structural and thermodynamic properties of FeSe at high temperature. We hope that the theoretical results reported here can give more insight into the structural and thermodynamic properties of other iron-based superconductors at high temperature. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60131]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | C. Lu,X. Q. Yang,C. Y. Zhu,et al. Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature[J]. Dalton Transactions,2012,41(32):9781-9788. |
| APA | C. Lu,X. Q. Yang,C. Y. Zhu,&X. Y. Kuang.(2012).Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature.Dalton Transactions,41(32),9781-9788. |
| MLA | C. Lu,et al."Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature".Dalton Transactions 41.32(2012):9781-9788. |
入库方式： OAI收割
来源：金属研究所
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