Electronic structure and magnetism of LaVO3 and LaMnO3

TL;DR

This paper models the electronic structure and magnetic properties of LaVO3 and LaMnO3 using a strongly-correlated atomic approach, emphasizing the importance of spin-orbit coupling and electron correlations for accurate descriptions.

Contribution

It provides a detailed atomic-level theoretical framework for understanding the electronic and magnetic properties of LaVO3 and LaMnO3, highlighting the role of spin-orbit coupling and electron correlations.

Findings

Calculated magnetic moments match experimental values at 0 K.

Described both paramagnetic and ordered magnetic states.

Emphasized the importance of unquenching orbital moments.

Abstract

In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit coupling and the resulting magnetic properties. We take into account very strong correlations among the d electrons and work with strongly-correlated atomic-like electronic systems, ground term of which is, also in a solid, described by two Hund's rules quantum numbers. In a solid we take into account the influence of crystal-field interactions, predominantly of the cubic (octahedral) symmetry. We describe both paramagnetic state and the magnetically-ordered state getting a value of 1.3 uB for the V3+ -ion magnetic moment in the ordered state at 0 K for LaVO3 (3T1g) and of 3.7 uB for LaMnO3 (5Eg). A remarkably consistent description of both zero-temperature properties and thermodynamic properties indicates on the high physical adequacy of the applied atomic approach. We point out the necessity to unquench the orbital moment in 3d-ion compounds. We claim that the intra-atomic spin-orbit coupling and strong electron correlations are indispensable for the physically adequate description of electronic and magnetic properties of LaVO3 and LaMnO3.