期刊
EUROPHYSICS LETTERS
卷 69, 期 5, 页码 777-783出版社
EDP SCIENCES S A
DOI: 10.1209/epl/i2004-10416-x
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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.
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