The low-energy electronic structure and the orbital magnetism in NiO

TL;DR

This paper calculates the orbital and spin magnetic moments of Ni2+ in NiO using a quasi-atomic approach, highlighting the importance of spin-orbit coupling and aligning well with recent experimental data.

Contribution

It introduces a quasi-atomic method to accurately compute orbital and spin moments in NiO, emphasizing the role of intra-atomic spin-orbit coupling.

Findings

Orbital moment of 0.46 μ_B at 0 K in NiO.

Orbital moment constitutes about 20% of total magnetic moment.

Results agree with recent experimental measurements.

Abstract

The orbital and spin moment of the Ni2+ ion in NiO has been calculated within the quasi-atomic approach. The orbital moment of 0.46 mu_B amounts at 0 K, in the magnetically-ordered state, to about 20% of the total moment (2.45 mu_B). For this outcome, being in nice agreement with the recent experimental finding of the orbital moment, taking into account the intra-atomic spin-orbit coupling is indispensable. PACS: 75.25.+z, 75.10.Dg Keywords: Crystalline Electric Field, 3d oxides, magnetism, NiO