Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 16: Surface State Spectroscopy II
O 16.9: Vortrag
Montag, 7. März 2016, 17:00–17:15, H4
Many body effects on Cr(001) surfaces: An LDA+DMFT study — •Malte Schüler1,2, Stefan Barthel1,2, Michael Karolak3, Matthias Bode4, Alexander I. Poteryaev5, Alexander I. Lichtenstein6, Mikhail I. Katsnelson7, Giorgio Sangiovanni3, and Tim O. Wehling1,2 — 1Institut für Theoretische Physik, Universität Bremen, Bremen, Germany — 2Bremen Center for Computational Materials Science, Universität Bremen, Bremen, Germany — 3Institut für Theoretische Physik, Universität Würzburg, Germany — 4Lehrstuhl für Experimentelle Physik II, Universität Würzburg, Germany — 5M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, Ekaterinburg, Russia — 6Institut für Theoretische Physik, Universität Hamburg, Hamburg, Germany — 7Radboud University of Nijmegen, Institute for Molecules and Materials, Nijmegen, The Netherlands
The electronic structure of the Cr(001) surface with its sharp resonance at the Fermi energy is the topic of many experimental and theoretical works. It is so far unclear and controversially debated whether the origin of this resonance is an orbital Kondo or an electron-phonon coupling effect. We have combined ab-initio density functional calculations with dynamical mean field simulations to calculate the orbitally resolved spectral function and show that they agree well to (I)PES data. We conclude that the combination of the realistic description of the electronic structure and the dynamic treatment of local Coulomb interaction is necessary to describe the complex many body effect in dz2 and dxz/yz orbitals, which forms the low energy resonance.