Journal
PHYSICAL REVIEW B
Volume 99, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.99.205418
Keywords
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Funding
- CERN K-contract [47207461]
- doctoral program MATRENA of the University of Helsinki
- Walde-mar von Frenckells Stiftelse
- CERN K-contract
- Academy of Finland [285382, 269696]
- Academy of Finland (AKA) [285382, 285382, 269696, 269696] Funding Source: Academy of Finland (AKA)
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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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