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arXiv · 1808.07782

Atomistic behavior of metal surfaces under high electric fields

Andreas Kyritsakis·Ekaterina Baibuz·Ville Jansson·Flyura Djurabekova
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Abstract

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the behavior of a surface atom in the presence of an electric field can be described by the polarization characteristics of the permanent and field-induced charges in its vicinity. We use DFT calculations for the case of a W adatom on a W{110} surface to confirm the predictions of our theory and quantify its system-specific parameters. Our quantitative predictions for the diffusion of W-on-W{110} under field are in good agreement with experimental measurements. This work is a crucial step towards developing atomistic computational models of such systems for long-term simulations.

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Andreas Kyritsakis, Ekaterina Baibuz, Ville Jansson, Flyura Djurabekova. 2019-05-16. Atomistic behavior of metal surfaces under high electric fields. https://doi.org/10.1103/physrevb.99.205418

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