Density functional calculations for 4f-electron systems: hopping matrix elements for the Anderson model.

Gunnarsson O., Christensen N.E., Andersen O.K.

The authors discuss the ab initio calculation of hybridization matrix elements, V4f( in ), in the Anderson model, using the local density approximation. Specifically, alpha -Ce, gamma -Ce, CeRu2 and CeCu2Si2 are studied, comparing with experimental valence spectra and static susceptibilities. They find that the calculated mod V4f( in ) mod 2 have to be adjusted by about a factor 3/4 in alpha - and gamma -Ce and by 1/2 in CeRu2 and CeCu2Si2. The theory seems to give a good description of the reduction of the matrix elements in the alpha - gamma transition of Ce. Reasons why CeRu2 is a mixed valence and CeCu2Si2 is a heavy fermion system are discussed.

Journal of Magnetism and Magnetic Materials, 76-77 30-4, 1988.

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