Electronic structure of CeRu2Si2.

Runge E.K.R., Albers R.C., Christensen N.E., Zwicknagl G.E.

Fully relativistic electronic band-structure results are presented for the heavy-fermion compound CeRu2Si2. The main focus of the present paper is how well we can apply standard ab initio band-structure calculations based on the local-density approximation to obtain a realistic and material-specific description of the electronic properties in metals with strongly correlated electrons. We examine properties such as the dispersion of the conduction states and the Fermi surface topology that are only weakly affected by the local correlations. Electronic band structure calculations are compared, treating the Ce 4f electron as localized (atomiclike) and as itinerant (bandlike). The calculated Fermi surface cross sections agree well with experiment above and below the metamagnetic transition.

Physical Review B, 51 10375-85, 1995.

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