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Correlation mechanism of f-electron delocalization
Uppsala University.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Uppsala University.
Uppsala University.
2000 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 62, no 24, 16370-16377 p.Article in journal (Refereed) Published
Abstract [en]

The mechanism off-electron delocalization is investigated within the multiorbital Anderson lattice model by means of diagrammatic perturbation theory from the atomic limit. The derived equations couple the intraatomic transition energies, their spectral weights, and the population numbers of the many-electron states. A self-consistent solution for praseodymium metal shows that the delocalization can be caused by external pressure via a resonant mixing off and conduction electrons in the vicinity of the the Fermi surface. We also find the following. (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 off electrons. (4) The correlated fermionic quasiparticles have their bandwidth slightly reduced compared to those obtained using the Kohn-Sham equation.

Place, publisher, year, edition, pages
2000. Vol. 62, no 24, 16370-16377 p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-49419DOI: 10.1103/PhysRevB.62.16370OAI: oai:DiVA.org:liu-49419DiVA: diva2:270315
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-12

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Department of Physics, Chemistry and BiologyThe Institute of Technology
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