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Regensburg 2022 – scientific programme

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O: Fachverband Oberflächenphysik

O 57: Poster Wednesday: Electronic Structure

O 57.5: Poster

Wednesday, September 7, 2022, 18:00–20:00, P4

Spontaneous Charge Localization on Polar Surfaces — •Michele Reticcioli1, Zhichang Wang2,3, Zdenek Jakub2, Igor Sokolovic2, Matthias Meier1,2, Gareth S. Parkinson2, Michael Schmid2, Dominik Wrana4, Lynn A. Boatner5, Ulrike Diebold2, Martin Setvin2,4, and Cesare Franchini1,61Faculty of Physics and Center for Computational Materials Science, University of Vienna, Austria — 2Institute of Applied Physics, TU Wien, Vienna, Austria — 3State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, China — 4Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic — 5Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, USA — 6University of Bologna, Italy

Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge confined in a few atomic layers. Conversely, our density functional theory calculations and scanning-probe microscopy measurements on KTaO3(001) show spontaneous localization of the excess charge in the form of polarons, bipolarons and charge density waves. These electronic reconstructions form on the defect-free surface, and alter the material properties and functionalities to different degrees. Controlling the degree of charge ordering could be of great benefit for a wide range of applications: in our study, we analyze the impact on the surface reactivity by considering the interaction with CO molecules.

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