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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
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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.

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R. Tyer, W. M. Temmerman, Z. Szotek, G. Banach, A. Svane, L. Petit, G. A. Gehring. 2003-03-28. Ab initio charge, spin and orbital energy scales in LaMnO3. https://doi.org/10.1209/epl%2Fi2003-10117-0

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