Antiferromagnetic structure and magnetic properties of FeO with GGA + U + SOC study

The magnetic stability and electronic properties of the FeO compound are investigated using the framework of an all-electron full-potential linearized augmented-plane wave (FP-LAPW) method within the generalized gradient (GGA) and GGA + U approximations. We locate the ground state to be of rhombohedrally distorted B1 structure with compression along [111] direction. The values for the band gap and magnetic moments obtained with this parameter-free first principles method are in good agreement with experimental data. Finally, we conclude that the treatment of the correlated electrons (GGA + U) approach with the inclusion of spin-orbit-coupling (SOC) is important for the correct description of this compound.