Charge order in magnetite. An LDA+U study

• Published in: Europhysics letters Vol. 69; no. 5; pp. 777 - 783
• Main Authors: Madsen, G. K. H, Novák, P
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01-03-2005; EDP Sciences
• Subjects: 71.15.Mb; 71.28.+d; 71.30.+h
• ISSN: 0295-5075; 1286-4854
• DOI: 10.1209/epl/i2004-10416-x

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.