title: Surface effects on mean inner potentials studied using density functional theory.
abstract: Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both "thin-film" and "nanowire" specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements.
authors.affiliation: Institute for Experimental Physics, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm, Germany. Electronic address: robert.pennington@uni-ulm.de.
authors.forename: Robert S
authors.initials: RS
authors.lastname: Pennington
authors.affiliation: Ernst Ruska-Centre and Peter Grüneberg Institute, Forschungzentrum Jülich, 52425 Jülich, Germany.
authors.forename: Chris B
authors.initials: CB
authors.lastname: Boothroyd
authors.affiliation: Ernst Ruska-Centre and Peter Grüneberg Institute, Forschungzentrum Jülich, 52425 Jülich, Germany.
authors.forename: Rafal E
authors.initials: RE
authors.lastname: Dunin-Borkowski
keywords: Density functional theory; Electron holography; Mean inner potential; Surface reconstruction