Charge order in Magnetite. An LDA+$U$ study

Abstract

The electronic structure of the monoclinic structure of Fe${}_3$O${}_4$ 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.

References in corpus (2)

• Correlated metals and the LDA+U method
• Ab initio study of charge order in Fe3O4

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