Berlin 2012 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 18: Correlated Electrons: Quantum Impurities, Kondo Physics 2

TT 18.2: Talk

Tuesday, March 27, 2012, 09:45–10:00, H 3005

DFT++ Method for Vacuum States — •Michael Karolak, Tim O. Wehling, and Alexander I. Lichtenstein — I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germany

The theoretical description of scanning probe experiments, like scanning sunneling microscopy (STM), still poses a challenge. Since these methods probe electronic states in the vacuum a few angstrom above the actual sample a theory focussing exclusively on electronic states of the bulk must be necessarily incomplete.

To bridge this gap we have extended our DFT++ methodology [1] to incorporate vacuum states. We are thus able to investigate the effects of strong electronic correlations on states in the vacuum above the sample. In this way we can provide a true ab initio description of an STM experiment including electronic correlations. As an application we investigate the recently reported Two-Site Kondo Effect in CoCu_nCo clusters on Cu(111) [2].

[1] M. Karolak et al., J. Phys.: Condens. Matter 23, 085601 (2011).

[2] N. Néel et al., Phys. Rev. Lett. 107, 106804 (2011).