Large Orbital Magnetic Moment and Coulomb Correlation effects in FeBr2

Details Large Orbital Magnetic Moment and Coulomb Correlation effects in FeBr2 Large Orbital Magnetic Moment and Coulomb Correlation effects in FeBr2

2001-12-20

arxiv.org/abs/cond-mat/0112380v1

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures, revtex4, PRB accepted

Scientific paper

10.1103/PhysRevB.65.052415

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 Fe$^{2+}$ as opposed to common notion of nearly total quenching of the orbital moment on Fe$^{2+}$ 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-3$d$ orbitals, which indicates that FeBr2 is a typical example of the Mott insulator.

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