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Charge order in magnetite. An LDA+ U study

2005; Institute of Physics; Volume: 69; Issue: 5 Linguagem: Inglês

10.1209/epl/i2004-10416-x

1286-4854

Georg K. H. Madsen, P. Novák,

Characterization and Applications of Magnetic Nanoparticles

The electronic structure of the monoclinic structure of Fe3O4 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.