Ground state, electronic structure and magnetism of LaMnO3

TL;DR

This study uses Quantum Atomistic Solid State Theory to analyze the electronic structure and magnetism of LaMnO3, emphasizing the importance of intra-atomic interactions and spin-orbit coupling for accurate property descriptions.

Contribution

It introduces a comprehensive approach incorporating strong correlations, crystal fields, and spin-orbit effects to model LaMnO3's electronic and magnetic properties.

Findings

Orbital magnetism is crucial for accurate magnetic property modeling.

Intra-atomic spin-orbit coupling significantly influences electronic structure.

The approach successfully describes both magnetic and paramagnetic states.

Abstract

We have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic correlations, crystal field interactions and the intra-atomic spin-orbit coupling. We calculated magnetic and paramagnetic state of LaMnO3 within the consistent description given by Quantum Atomistic Solid State Theory (QUASST). Our studies indicate that the intra-atomic spin-orbit coupling and the orbital magnetism are indispensable for the physically adequate description of electronic and magnetic properties of LaMnO3. Keywords: 3d oxides, crystal field, spin-orbit coupling, LaMnO3 PACS: 71.70Ej, 75.10Dg