Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 29: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - III

MM 29.3: Vortrag

Dienstag, 21. März 2017, 11:15–11:30, GER 38

Surface and adsorption energy calculations within the random phase approximation — •Per Schmidt and Kristian Thygesen — Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark

The application of density functional theory (DFT) to the calculation of adsorption and surface energies is ever increasing and as a theory, it has the potential to e.g. guide experiments in the search of better catalysts. However, a previous study[1] shows that with standardly used semi-local functionals, DFT is not able to accurately predict surface and adsorption energies simultaneously. By tuning the functional, either the predicted surface or adsorption energies can be improved at the expense of the other. For a few cases however, it has been shown[1] that the many-body approach, the random phase approximation (RPA), yields both excellent surface and adsorption energies.

In this work we expand the use of the RPA method to eight adsorption reactions over 20 transition metal surfaces using the electronic structure code GPAW. We report the difference in surface and adsorption energies compared with the standard DFT functionals: PBE, RPBE and BEEF-vdW. We find that RPA does in general predict less stable surfaces, in better agreement with experiments and the average change in adsorption energies varies between ± 0.5 eV. The RPA values could be used to guide construction of new density-functionals aimed at improving surface science calculations.

[1] L. Schimka, J. Harl, A. Stroppa, A. Grüneis, M. Marsman, F. Mittendorfer, and G. Kresse, Nature Materials 9, 741 (2010).