Charge order in magnetite. An LDA+U study

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Published 2 February 2005 • 2005 EDP Sciences
, , Citation G. K. H. Madsen and P. Novák 2005 EPL 69 777 DOI 10.1209/epl/i2004-10416-x

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Author affiliations

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

Dates

  1. Received 28 July 2004
  2. Accepted 3 January 2005
  3. Published
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0295-5075/69/5/777

Abstract

The electronic structure of the monoclinic structure of Fe3O4 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.

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