| Issue |
Europhys. Lett.
Volume 65, Number 4, February 2004
|
|
|---|---|---|
| Page(s) | 519 - 525 | |
| Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
| DOI | https://doi.org/10.1209/epl/i2003-10117-0 | |
| Published online | 01 February 2004 | |
Ab initio charge, spin and
orbital energy scales in 
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.
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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