Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer

The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard- and striped-antiferromagnetic (AFM) spin configurations. First-principles techniques based on the pseudopotential density functional approach and the local spin density approximation are utilized. Our findings show that the experimentally observed shape of the Fermi surface is best described by the checkerboard AFM spin pattern. To explore the underlying pairing mechanism, we study the evolution of the non-magnetic to the AFM-ordered structure under constrained magnetization. We estimate the strength of electronic coupling to magnetic excitations involving an increase in local moment and, separately, a partial moment transfer from one Fe atom to another. We also show that the charge doping in the FeSe can lead to an increase in the density of states at the Fermi level. (paper)