DFT & Electron Holography

Just accepted in Physical Review Letters!

Quantitative agreement between electron-optical phase images of WSe2 and simulations based on electrostatic potentials that include bonding effects

S. Borghardt, F. Winkler, Z. Zanolli, M. J. Verstraete, J. Barthel, A. H. Tavabi, R. E. Dunin-Borkowski, and B. Kardynal

The quantitative analysis of electron-optical phase images recorded using off-axis electron holography often relies on the use of computer simulations of electron propagation through a sample. However, simulations that make use of the independent atom approximation are known to overestimate experimental phase shifts by approximately 10%, as they neglect bonding effects. Here, we compare experimental and simulated phase images for few-layer WSe2. We show that a combination of pseudopotentials and all-electron density functional theory calculations can be used to obtain accurate mean electron phases, as well as improved atomic-resolution spatial distribution of the electron phase. The comparison demonstrates a perfect contrast match between experimental and simulated atomic-resolution phase images for a sample of precisely known thickness. The low computational cost of this approach makes it suitable for the analysis of large electronic systems, including defects, substitutional atoms and material interfaces.

More details soon! Stay tuned!

2017_01_18_prl_sven_just_accepted_title

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This entry was posted in ab initio, electron holography, publication, Transition Metal Dichalcogenides, Zeila and tagged , , . Bookmark the permalink.

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