Electronic friction coefficients from the atom-in-jellium model for Z = 1 – 92

The breakdown of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used work horse is electronic friction theory, commonly relying on friction coefficients obtained from density-functional theory calculations from th...

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Bibliographic Details
Published in:Physical review. B 2020-10, Vol.102 (15), p.1, Article 155130
Main Authors: Gerrits, Nick, Juaristi, J. Iñaki, Meyer, Jörg
Format: Article
Language:English
Subjects:
Approximation
Born-Oppenheimer approximation
Charged particles
Coefficient of friction
Density functional theory
Electron density
Friction
Jellium
Mathematical models
Metal surfaces
Periodic table
Polarization (spin alignment)
Relativistic effects
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Summary:The breakdown of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used work horse is electronic friction theory, commonly relying on friction coefficients obtained from density-functional theory calculations from the early '80s based on the atom-in-jellium model. However, results are only available for a limited set of jellium densities and elements ( Z = 1 − 18 ). In this paper, these calculations are revisited by investigating the corresponding friction coefficients for the entire periodic table ( Z = 1 − 92 ). Furthermore, friction coefficients obtained by including the electron density gradient on the generalized gradient approximation level are presented. Finally, we show that spin polarization and relativistic effects can have sizable effects on these friction coefficients for some elements.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.102.155130