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Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 23, 2008, Pages

Crucial electronic contributions to measures of surface diffusion by He atom scattering

(5) Fratesi, Guido a Alexandrowicz, Gil b Trioni, Mario Italo a Brivio, Gian Paolo a Allison, William b

a UNIVERSITY OF MILANO BICOCCA (Italy)

b UNIVERSITY OF CAMBRIDGE (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 46149114891 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.77.235444 Document Type: Article

Times cited : (21)

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- This is possible thanks to the following considerations: (i) We shall be interested here in variations of zCTP rather than values; (ii) The turning point depends on the electron density far from the atomic cores, and is not much affected by the accuracy of the wave functions close to nuclei; (iii) Structural optimization of the system (for which the pseudopotentials used would require a cutoff of 27 Ry) is not needed, since we have shown that the adsorption height does not vary significantly. The charge density was always expanded up to 216 Ry.
- This is possible thanks to the following considerations: (i) We shall be interested here in variations of zCTP rather than values; (ii) The turning point depends on the electron density far from the atomic cores, and is not much affected by the accuracy of the wave functions close to nuclei; (iii) Structural optimization of the system (for which the pseudopotentials used would require a cutoff of 27 Ry) is not needed, since we have shown that the adsorption height does not vary significantly. The charge density was always expanded up to 216 Ry.

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