Volume 69, Number 5, March 2005
|Page(s)||777 - 783|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||02 February 2005|
Charge order in magnetite. An LDA+U study
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: email@example.com
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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