Deriving accurate work functions from thin-slab calculations

Citation
Cj. Fall et al., Deriving accurate work functions from thin-slab calculations, J PHYS-COND, 11(13), 1999, pp. 2689-2696
Citations number
26
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
11
Issue
13
Year of publication
1999
Pages
2689 - 2696
Database
ISI
SICI code
0953-8984(19990405)11:13<2689:DAWFFT>2.0.ZU;2-X
Abstract
Quantum-size effects have been shown to influence significantly the determi nation of work functions from thin-slab calculations. We show here that a t echnique based on macroscopic averages can be used to reduce such effects a nd determine more precisely the work functions of metals from ab initio thi n-film calculations. The technique combines the mean electrostatic potentia l step across the slab surface with the Fermi energy of a bulk crystal. The method is applied to Al(100) slabs containing 1-14 atomic layers.