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

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.