| Issue |
Europhys. Lett.
Volume 69, Number 5, March 2005
|
|
|---|---|---|
| Page(s) | 777 - 783 | |
| Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
| DOI | https://doi.org/10.1209/epl/i2004-10416-x | |
| Published online | 02 February 2005 | |
Charge order in magnetite. An LDA+U study
1
Department of Chemistry, University of Aarhus - DK-8000 Århus C, Denmark
2
Institute of Physics, Academy of Sciences of the Czech Republic Cukrovarnická 10, 162 53 Praha 6, Czech Republic
Corresponding author: georg@chem.au.dk
Received:
28
July
2004
Accepted:
3
January
2005
The electronic structure of the monoclinic structure of
is studied using both the local density
approximation (LDA) and the LDA+U. The LDA gives only a small
charge disproportionation, thus excluding that the structural
distortion should be sufficient to give a charge order. The
LDA+U results in a charge disproportion along the c-axis in
good agreement with the experiment. We also show how the
effective U can be calculated within the augmented plane-wave
methods.
PACS: 71.28.+d – Narrow-band systems; intermediate-valence solids / 71.30.+h – Metal-insulator transitions and other electronic transitions / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, 2005
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