Charge order in magnetite. An LDA+U study
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...
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Veröffentlicht in: | Europhysics letters 2005-03, Vol.69 (5), p.777-783 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | 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. |
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ISSN: | 0295-5075 1286-4854 |
DOI: | 10.1209/epl/i2004-10416-x |