Spin and orbital magnetism of FeBr2: a density functional theory study

The electronic and magnetic properties of FeBr2 have been studied in the framework of the local spin-density approximation (LSDA). In order to improve the intrinsic deficiency of the LSDA in describing orbital magnetism, two different orbital polarization corrections have been applied to Fe ions. The spin and orbital magnetic moments on the Fe and Br sites have been evaluated using the fully relativistic version of the full-potential local orbitals minimum basis method and the full-potential linearized augmented plane-wave + local orbitals method. We found a partially quenched orbital moment on the Fe ion and a small spin moment on the p states of the Br ion.