Electronic structure and crystal-field states in V2O3*

TL;DR

This paper investigates the electronic structure and magnetic properties of V2O3, emphasizing the role of electron correlations, spin-orbit coupling, and lattice distortions in explaining its exotic phenomena and thermodynamic behavior.

Contribution

It provides a comprehensive calculation of V2O3's electronic structure considering strong correlations and spin-orbit effects, linking these to its magnetic and thermodynamic properties.

Findings

Identification of 9 closely lying states causing exotic phenomena

Strong susceptibility of electronic and magnetic properties to lattice distortions

Successful modeling of insulating ground state and orbital magnetism

Abstract

We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for exotic phenomena of V2O3. Electronic structure and magnetism of V3+ ions in the octahedral surroundings are strongly susceptible to lattice distortions and magnetic interactions. Our approach accounts both for the insulating ground state, magnetism, including its orbital contribution, as well as thermodynamical properties.