Issue 32, 2012

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

Abstract

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 Pt 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
03 Feb 2012
Accepted
07 Jun 2012
First published
11 Jun 2012

Dalton Trans., 2012,41, 9781-9788

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

L. Cheng, Y. Xing-Qiang, Z. Chun-Ye and K. Xiao-Yu, Dalton Trans., 2012, 41, 9781 DOI: 10.1039/C2DT30254C

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