Electronic structure of the V3+ ion in V2O3

TL;DR

This paper analyzes the electronic structure of V3+ ions in V2O3, emphasizing the importance of quantum numbers, Hund's rules, and spin-orbit coupling to explain its magnetic and insulating properties.

Contribution

It provides a detailed quantum mechanical description of V3+ ions in V2O3, highlighting the role of intra-atomic spin-orbit coupling in its electronic and magnetic behavior.

Findings

V3+ ions have quantum numbers S=1 and L=3 derived from Hund's rules.

The electronic structure explains the insulating ground state and reduced magnetic moment.

Spin-orbit coupling is essential for accurate modeling of V2O3 properties.

Abstract

We have attributed magnetism and electronic structure of V2O3 to the V3+ ions. We claim that the V3+ ion in V2O3 should be considered as described by the quantum numbers S=1 and L=3. Such quantum numbers result from two Hund's rules. The resulting electronic structure is much more complex than considered up to now, but it describes, e.g. the insulating ground state and the lowered magnetic moment, of 1.2 \muB. It turns out that the intra-atomic spin-orbit coupling is indispensable for the physically adequate description of electronic and magnetic properties of V2O3. Keywords: highly-correlated electron system, crystal field, V3+ ion, spin-orbit coupling, Mott insulators PACS: 71.70.E, 75.10.D, 75.30.Gw