Ab initio charge, spin and orbital energy scales inR. 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 . 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.
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