Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 2: Correlated Electrons: Electronic Structure Calculations and Other Theoretical Topics

TT 2.4: Vortrag

Montag, 1. April 2019, 10:15–10:30, H7

Lattice Dynamics of Palladium in the Presence of Electronic Correlations — •Wilhelm Appelt^1,3, Andreas Östlin², Ivan Leonov^4,5, Michael Sekania^2,6, Liviu Chioncel^2,3, and Dieter Vollhardt² — ¹Theoretical Physics II, Institute of Physics, University of Augsburg, Germany — ²Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Germany — ³Augsburg Center for Innovative Technologies, University of Augsburg, Germany — ⁴Institute of Metal Physics, Yekaterinburg, Russia — ⁵Materials Modeling and Development Laboratory, NUST "MISiS", Moscow, Russia — ⁶Andronikashvili Institute of Physics, Tbilisi, Georgia

We compute the phonon dispersion, density of states, and the Grüneisen parameters of bulk palladium in the combined Density Functional Theory (DFT) and Dynamical Mean-Field Theory. When electronic correlations are taken into account we find a good agreement with the measured phonon spectra, and ground state properties (equilibrium lattice parameter and bulk modulus). In particular, the ground state properties are improved in comparison with DFT results. At the same time we demonstrate that the previously predicted softening of the phonon mode along the [110] direction is absent in the presence of electronic correlations.