Regensburg 2016 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 47: Correlated Electrons: Other Materials

TT 47.6: Vortrag

Mittwoch, 9. März 2016, 12:00–12:15, H23

The electronic structure of palladium in the presence of many-body effects — •Andreas Östlin^{1, 2}, Wilhelm Appelt^{3, 1}, Igor di Marco⁴, Weiwei Sun⁴, Milos Radonjic¹, Michael Sekania¹, Levente Vitos^{2, 4, 5}, and Liviu Chioncel^{3, 1} — ¹Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany — ²Department of Materials Science and Engineering, Applied Materials Physics, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden — ³Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany — ⁴Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden — ⁵Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest, Hungary

Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium within the framework of combined density functional and dynamical mean field theory, DFT+DMFT, using the fluctuation exchange approximation. The agreement between the experimentally determined and the theoretical lattice constant and bulk modulus is improved when correlation effects are included. At the same time we discuss the possibility of satellite formation in the high energy binding region. Investigation of non-local correlation effects within the GW method is also performed.