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Charge order in magnetite. An LDA+ U study
Open accessAbstract
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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Cited by
Janotti, A., Segev, D., & Van de Walle, C. G. (2006) · Physical Review B · doi:10.1103/physrevb.74.045202 · Cited by 353
Bulk spin polarization of magnetite from spin-resolved hard x-ray photoelectron spectroscopy
Schmitt, M., Kirilmaz, O., Chernov, S., Babenkov, S., Vasilyev, D., Fedchenko, O., Medjanik, K., Matveyev, Y., Gloskovskii, A., Schlueter, C., et al. (2021) · Physical Review B · doi:10.1103/physrevb.104.045129 · Cited by 16
Metadata
- Authors
- Madsen, G. K. H., & Novák, P.
- Venue
- Europhysics Letters (EPL)
- Publisher
- IOP Publishing
- Published
- 2005-03
- Volume
- 69
- Issue
- 5
- Pages
- 777-783
- ISSN
- 0295-5075 (ISSN-L)
- 1286-4854
- OpenAlex
- W2021467024
- Cited by
- 260
- References
- 0
- FWCI
- 4.21
- Type
- journal article
- Language
- en
- Open access
- green
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- Madsen, G. K. H., & Novák, P. (2005). Charge order in magnetite. An LDA+ U study. Europhysics Letters (EPL). https://doi.org/10.1209/epl/i2004-10416-x
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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