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TT: Fachverband Tiefe Temperaturen

TT 19: Poster Session: Correlated Electrons 1

TT 19.6: Poster

Montag, 20. März 2017, 15:00–19:00, P2-EG

Realistic description of multi-orbital Kondo Anderson impurities on metal surfaces — •Francisco Meirinhos, Ammar Nejati, and Johann Kroha — Physikalisches Institut, Universität Bonn, Germany

The detailed understanding of the STM spectra of magnetic atoms adsorbed on a metal surface is hampered by the complexity of the atomic level scheme consisting of multiple local orbitals, occupied by several electrons. We develop a quantitative theory for the description of such complex Anderson impurities which proceeds in three steps. (1) We transform the atomic multi-orbital, multi-electron states to the local eigenstate basis, involving Hund’s rules and the Clebsch-Gordan coefficients, in order to determine the multiplet of low-lying spin-orbit Kramers doublets of the magnetic atom. Taking into account local charge fluctuations by at most one unit, this defines an effective multi-orbital, infinte−U Anderson impurity model. (2) The parameters of this model are determined by fitting the (magnetically polarized) spectra of the mean-field solution to the results of spin-polarized density functional theory (DFT). This is accurate for the high-energy spectral features. (3) Finally, we calculate the low-energy Kondo-Fano spectra for the obtained parameters using the multi-orbital non-crossing approximation (NCA). The results will be compared with experimental STM dI/dV spectra.