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Correlated Electrons Step by Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts

2010; American Physical Society; Volume: 104; Issue: 11 Linguagem: Inglês

10.1103/physrevlett.104.117601

1092-0145

C. Carbone, M. Veronese, Paolo Moras, Sandra Gardonio, Cesare Grazioli, P. H. Zhou, O. Rader, A. Varykhalov, Cornelius Krull, Timofey Balashov, Aitor Mugarza, Pietro Gambardella, Sébastien Lebègue∥, Olle Eriksson, M. I. Katsnelson, A. I. Lichtenstein,

Rare-earth and actinide compounds

High-resolution photoemission spectroscopy and realistic ab-initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction among d-electrons gives rise to complex electronic configurations. The multiplet structure of a single Fe atom evolves and gradually dissolves into a quasiparticle peak near the Fermi level with increasing the host electron density. The effective multi-orbital impurity problem within the exact diagonalization scheme describes the whole range of hybridizations.