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We have performed density functional theory (DFT) calculations using thelinearized augmented plane wave method (LAPW) with the local densityapproximation (LDA) functional to study the electronic structure of theiron-based superconductor Iron-Selenium (FeSe). In our study, we have performeda comprehensive set of calculations involving structural, atomic, and spinconfigurations. All calculations were executed using the tetragonal lead-oxideor P4/nmm structure, with various volumes, c/a ratios and internal parameters.Furthermore, we investigated the spin polarization using the LDA functional toassess ferromagnetism in this material. The paramagnetic LDA calculations findthe equilibrium configuration of FeSe in the P4/nmm structure to have a volumeof 472.5au$^3$ with a c/a ratio of 1.50 and internal parameter of 0.255, withthe ferromagnetic having comparable results to the paramagnetic case. Inaddition, we calculated total energies for FeSe using a pseudopotential method,and found comparable results to the LAPW calculations. Superconductivitycalculations were done using the Gaspari-Gyorffy and the McMillan formalism andfound substantial electron-phonon coupling. Under pressure, our calculationsshow that the superconductivity critical temperature continues to rise, butunderestimates the measured values.

A first-principles study of the electronic structure of Iron-Selenium; Implications for electron-phonon superconductivity