Berlin 2015 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 106: Frontiers of Electronic Structure Theory: Many-Body Effects, Methods (organized by O)

TT 106.2: Talk

Thursday, March 19, 2015, 15:30–15:45, MA 004

Electronic Properties of Surfaces and Interfaces with Self-Consistent Interatomic van der Waals Density Functional — •Nicola Ferri¹, Robert A. Distasio Jr.², Alberto Ambrosetti¹, Roberto Car², Matthias Scheffler¹, and Alexandre Tkatchenko¹ — ¹Fritz-Haber-Institut der MPG, Berlin, Germany — ²Princeton University, USA

Ubiquitous long-range van der Waals (vdW) interactions play a fundamental role in the structure and stability of a wide range of systems. Within the DFT framework, the vdW energy represents a crucial, but tiny part (0.001%) of the total energy, hence its influence on the electronic density, n(r), and derived electronic properties is typically assumed to be rather small. Here, we address this question via a fully self-consistent (SC) implementation of the interatomic Tkatchenko-Scheffler vdW functional [1] and its extension to surfaces [2]. For several transition metal surfaces, self-consistency increases their dipole moments and induces non-trivial electron density rearrangements. As a consequence, we observed changes of up to 0.3 eV in the surface workfunctions, with vdW self-consistency improving the agreement with experiments. Similar behavior is observed for molecules adsorbed on metals, where vdW contributions influence both Pauli push-back and charge transfer, the two phenomena that determine interface workfunctions. [1] A. Tkatchenko and M. Scheffler, PRL (2009). [2] V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, PRL (2012).