Europhys. Lett.
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
Europhys. Lett., 69 (5), pp. 777-783 (2005)
DOI: 10.1209/epl/i2004-10416-x

Charge order in magnetite. An LDA+U study

G. K. H. Madsen1, 2 and P. Novák2

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

received 28 July 2004; accepted in final form 3 January 2005
published online 2 February 2005

The electronic structure of the monoclinic structure of $\chem{Fe_3O_4}$ 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.

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