Ab initio charge, spin and orbital energy scales in LaMnO3

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.

4 pages, 3 figures