Band structure and semiconducting properties of FeSi.

作者: L. F. Mattheiss , D. R. Hamann

DOI: 10.1103/PHYSREVB.47.13114

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摘要: The results of linear augmented-plane-wave band calculations for cubic FeSi, carried out in the local-density approximation, predict a small (-0.11 eV) indirect semiconductor gap which agrees well with empirical estimates (-0.13 eV). origin this gap, occurs within Fe (3d) manifold, can be traced to pseudogap that is present reference rocksalt phase underlies lower-symmetry FeSi structure. relationship between structure and several types many-body correlation mechanisms have been advanced explain its anomalous temperature-dependent magnetic properties discussed

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