期刊
ULTRAMICROSCOPY
卷 159, 期 -, 页码 34-45出版社
ELSEVIER
DOI: 10.1016/j.ultramic.2015.07.011
关键词
Electron holography; Mean inner potential; Surface reconstruction; Density functional theory
类别
资金
- Technical University of Denmark
- German Research Foundation (DFG) [KO 2911/7-1]
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. (C) 2015 Elsevier B.V. All rights reserved.
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