Ab initio charge, spin and orbital energy scales in LaMnO3
R. Tyer, W. M. Temmerman, Z. Szotek, G. Banach, A. Svane, L. Petit, G. A. Gehring
Abstract
The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO3. 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.
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