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TT: Fachverband Tiefe Temperaturen

TT 40: Poster Session Correlated Electrons

TT 40.72: Poster

Mittwoch, 13. März 2013, 15:00–19:00, Poster D

Electronic structure of Cu: An LDA+DMFT approach — •Kathrin Garb¹, Wilhelm Appelt¹, Joseph-Andreas Weber², Michael Leitner³, Christoph Hugenschmidt^2,4, Peter Böni², Igor Di Marco⁵, and Liviu Chioncel^6,1 — ¹Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany — ²Technische Universität München, Physik Department E21, D-85748 Garching, Germany — ³Technische Universität München, Physik Department E13, D-85748 Garching, Germany — ⁴Technische Universität München, FRM II, 85747 Garching, Germany — ⁵Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120, Uppsala, Sweden — ⁶Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany

Although DFT calculations predict the overall band structure of Cu correctly, the entire d-bands' manifold is experimentally found at energies about 0.5 eV lower than the calculated ones. We apply state-of-the-art LDA+DMFT calculations and discuss several technical aspects of the implementation that can be used to explain the picture of weak correlation provided by the Fermi surface results with the intrinsic in-band shift of 0.5 eV.