Europhys. Lett.
Volume 65, Number 4, February 2004
Page(s) 519 - 525
Section Condensed matter: electronic structure, electrical, magnetic, and optical properties
Published online 01 February 2004
Europhys. Lett., 65 (4) , pp. 519-525 (2004)
DOI: 10.1209/epl/i2003-10117-0

Ab initio charge, spin and orbital energy scales in $\chem{LaMnO_3}$

R. Tyer1, 2, W. M. Temmerman1, Z. Szotek1, G. Banach1, A. Svane3, L. Petit3 and G. A. Gehring2

1  Daresbury Laboratory - Daresbury, Warrington WA4 4AD, UK
2  Department of Physics and Astronomy, University of Sheffield Sheffield, S3 7RH, UK
3  Department of Physics and Astronomy, University of Aarhus DK-8000 Aarhus, Denmark

(Received 25 June 2003; accepted 1 December 2003)

The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in $\chem{LaMnO_3}$. 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 realizing orbital order, and the electronic effects alone do not suffice.

71.27.+a - Strongly correlated electron systems; heavy fermions.
71.28.+d - Narrow-band systems; intermediate-valence solids.

© EDP Sciences 2004