We have performed an all-electron fully relativistic density functional calculation to study the magnetic properties of FeBr2. We show for the first time that the correlation effect enhances the contribution from orbital degrees of freedom of d electrons to the total magnetic moment on Fe2+ as opposed to common notion of nearly total quenching of the orbital moment on Fe2+ site. The insulating nature of the system is correctly predicted when the Hubbard parameter U is included. Energy bands around the gap are very narrow in width and originate from the localized Fe-3d orbitals, which indicates that FeBr2 is a typical example of the Mott insulator.
@article{arxiv.cond-mat/0112380,
title = {Large Orbital Magnetic Moment and Coulomb Correlation effects in FeBr2},
author = {S. J. Youn and B. R. Sahu and Kwang S. Kim},
journal= {arXiv preprint arXiv:cond-mat/0112380},
year = {2009}
}