Theory of ferromagnetism in vanadium-oxide based perovskites

TL;DR

This paper investigates the emergence of ferromagnetism in vanadium-oxide based perovskites, highlighting the role of octahedral rotations and correlation effects using advanced computational methods.

Contribution

It demonstrates how octahedral rotations influence ferromagnetism and provides design rules for new oxide materials with ferromagnetic properties.

Findings

Ferromagnetism occurs above a critical rotation angle of VO6 octahedra.

Ferromagnetism is suppressed near the Mott insulating phase.

Phase boundary is weakly affected by carrier concentration.

Abstract

The conditions under which ferromagnetism may occur in transition metal oxides with partially filled $t_{2g}$ shells such as vanadium-based perovskites are studied using a combination of density functional and single-site dynamical mean field methods. For reasonable values of the correlation strength, rotations of the VO$_6$ octahedra play an important role in enabling ferromagnetism, with ferromagnetism typically occurring for rotations larger than a nonzero critical value. Ferromagnetism is suppressed near the Mott insulating phase but the phase boundary is otherwise only weakly dependent on carrier concentration. Design rules are suggested for new oxide systems exhibiting ferromagnetism.