Band Theory of Itinerant f-Electron Compounds

概要

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Recent progress of band theory for the Fermi surface in the Ce and the U compounds is reported. A symmetrized relativistic APW method has been completed and applied to some compounds in which the de Haas-van Alphen effect (dHvA) has recently been measured. The exchange and correlation interaction of electrons are taken into account within the framework of the local-density approximation. On the basis of the itinerant-electron model for the 4f electrons, it has been revealed that the origins of the major dHvA frequency branches observed in the valence-fluctuating compound CeSn_3 can be clarified reasonably well by band theory. The experimental results for another valence-fluctuating compound CeNi can be explained well also, though the agreement between theory and experiment is not so good as for CeSn_3, perhaps because of limitations of the muffin-tin potential shape approximation used. On the basis of the itinerant-electron model for the 5f electrons, the origins of the major dHvA frequency branches observed in UC and UB_<12> have been clarified satisfactorily well. In contrast to the shape of the Fermi surface, the heavy cyclotron effective masses observed in all these compounds except UB_<12>, cannot be explained by the band structure alone. Theoretical results for related materials such as LaSn_3, LaNi, Th and α-U are also reported.
理論物理学刊行会の論文
1992-06-30