Abstract
The structure of CeCu2Si2, isotypic with ThCr2Si2, has been refined in a single-crystal study. The atomic parameters were used in self-consistent LMTO band structure calculations for CeCu2Si2 and isostructural LaCu2Si2. The results are analysed in terms of energy levels, charge distribution and in particular Fermi surface properties. The Ce-4f levels are situated mainly aboveE F , except near the Γ-point. The density-of-states atE F is large and heavily concentrated around the Ce-4f band. This makes local Ce 4f fluctuations possible, while interaction with the rest of the band structure is small. The comparison with LaCu2Si2 shows that the additional Cef electron is partly promoted into the non-f bands. Large enhancement factors are required to bring band results into agreement with observed specific heat and magnetic critical field. Strong Fermi surface anisotropies are pointed out for both compounds suggesting new experiments on single crystals.
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Jarlborg, T., Braun, H.F. & Peter, M. Structural properties and band structure of heavy fermion systems: CeCu2Si2 and LaCu2Si2 . Z. Physik B - Condensed Matter 52, 295–301 (1983). https://doi.org/10.1007/BF01307399
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DOI: https://doi.org/10.1007/BF01307399