Unquenched large orbital magnetic moment in NiO

Abstract

The magnetic properties of NiO are investigated by incorporating the spin-orbit interaction in the LSDA + U scheme. It is found that a large part of the orbital moment remains unquenched in NiO. The orbital moment contributes about mu(L) = 0.29 mu(B) to the total magnetic moment of M = 193 mu(B), which leads to an orbital-to-spin angular momentum ratio of L/S = 0.36. The theoretical values are in good agreement with recent magnetic x-ray scattering measurements.