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|
Ab initio charge, spin and orbital energy scales in
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
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.
PACS: 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.28.+d – Narrow-band systems; intermediate-valence solids
© EDP Sciences, 2004
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