Ab initio charge, spin and orbital energy scales in LaMnO3

TL;DR

This paper uses first-principles SIC-LSD calculations to analyze the electronic, magnetic, and orbital properties of LaMnO3, highlighting the dominance of Jahn-Teller effects in orbital ordering.

Contribution

It demonstrates that Jahn-Teller interactions are the primary driver of orbital order in LaMnO3, with electronic effects alone being insufficient.

Findings

Ground state is antiferro orbitally ordered with antiferromagnetic spin alignment.

Jahn-Teller energies are the largest energy scale in LaMnO3.

Jahn-Teller interaction dominates orbital ordering phenomena.

Abstract

The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO$_{3}$. The correct ground state is found, which is antiferro orbitally ordered with the spin magnetic moments antiferromagnetically aligned. Jahn-Teller energies are found to be the largest energy scale. In addition it is the Jahn-Teller interaction which is the dominant effect in realising orbital order, and the electronic effects alone do not suffice.