Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature

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	Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature
	C. Lu; X. Q. Yang; C. Y. Zhu; X. Y. Kuang
	2012
发表期刊	Dalton Transactions
ISSN	1477-9226
卷号	41 期号:32 页码:9781-9788
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.
部门归属	[lu cheng; yang xing-qiang] nanyang normal univ, dept phys, nanyang 473061, peoples r china. [lu cheng; zhu chun-ye] jilin univ, state key lab superhard mat, changchun 130012, peoples r china. [kuang xiao-yu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang xiao-yu] acad sinice, int ctr mat phys, shenyang 110016, peoples r china.;lu, c (reprint author), nanyang normal univ, dept phys, nanyang 473061, peoples r china.;acs_lc@163.com
关键词	Electronic-structure 43 k Superconductivity Crystals Instabilities Transition Fese1-xtex Dynamics Phase State
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60131
专题	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.