First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity

Alexander P. Koufos, Dimitrios A. Papaconstantopoulos, and Michael J. Mehl

Phys. Rev. B 89, 035150 – Published 31 January 2014

Abstract

We have performed density functional theory calculations using the linearized augmented plane wave method (LAPW) with the local density approximation (LDA) functional to study the electronic structure of the iron-based superconductor iron-selenium (FeSe). In our study, we have performed a comprehensive set of calculations involving structural, atomic, and spin configurations. All calculations were executed using the tetragonal lead-oxide or $P 4$ / $n m m$ structure, with various volumes, $c / a$ ratios, and internal parameters. Furthermore, we investigated the spin polarization using the LDA functional to assess ferromagnetism in this material. The paramagnetic LDA calculations find the equilibrium configuration of FeSe in the $P 4$ / $n m m$ structure to have a volume of 472.5 a.u. $^{3}$ with a $c / a$ ratio of 1.50 and internal parameter of 0.255, with the ferromagnetic having comparable results to the paramagnetic case. In addition, we calculated total energies for FeSe using a pseudopotential method, and found comparable results to the LAPW calculations. Superconductivity calculations were done using the Gaspari-Gyorffy and the McMillan formalisms and found substantial electron-phonon coupling. Under pressure, our calculations show that the superconductivity critical temperature continues to rise, but underestimates the measured values.