Modification of the standard model for the lanthanides

Details Modification of the standard model for the lanthanides Modification of the standard model for the lanthanides

2001-03-15

arxiv.org/abs/cond-mat/0103323v1

Sol. State Commun. 115, 7-12 (2000)

Physics

Condensed Matter

Strongly Correlated Electrons

1 fig

Scientific paper

We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy between theory and experiment concerning the ground state properties. Within the picture suggested, part of the upper Hubbard $f$-band is occupied due to conduction band-$f$-mixing interaction (that is renormalized due to correlations) and this contributes to the cohesive energy of the crystal. The lower Hubbard band has zero width and describes fermionic excitations in the shell of localized $f$-s. Fully self-consistent calculations (with respect to both charge density and many-electron population numbers of the $f$-shell) of the equilibrium volume $V_0$ and the bulk modulus of selected lanthanides have been performed and a good agreement is obtained.

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