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

Georg K. H. Madsen·Pavel Novák
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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.

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Georg K. H. Madsen, Pavel Novák. 2004-12-21. Charge order in Magnetite. An LDA+$U$ study. https://doi.org/10.1209/epl%2Fi2004-10416-x

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