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Correlation mechanism of the f-electron delocalization

U. Lundin·I. Sandalov·O. Eriksson·B. Johansson
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Abstract

The mechanism of f-electron delocalization is investigated within the multi-orbital Anderson lattice model by means of diagrammatic perturbation theory from the atomic limit. The derived equations couple the intra-atomic transition energies, their spectral weights and population numbers of the many-electron states. Its self-consistent solution for praseodymium metal shows that the delocalization can be caused by external pressure via a resonant mixing of f- and conduction electrons in the vicinity of the the Fermi surface. It is also found that: 1. An increase of mixing leads to a decrease of the physical values of the Hubbard interactions, $U^*$, the reduction, however, is small. 2. The initial Hubbard U is split by renormalization into a set of different physical values of $U^*_{i,j}$. 3. The gain in cohesive energy together with the f-sum rule cause a transfer of spectral weight, which is decisive for the delocalization of \f-electrons. 4. The correlated Fermionic quasi particles have their bandwidth slightly reduced compared to the ones obtained by means of the Kohn-Sham equation.

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U. Lundin, I. Sandalov, O. Eriksson, B. Johansson. 2001-03-15. Correlation mechanism of the f-electron delocalization. https://doi.org/10.1103/physrevb.62.16370

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