Phys. Rev. B 66, 233408 (2002) [4 pages]Theory of quantum size effects in thin Pb(111) filmsReceived 2 August 2002; published 19 December 2002 We have carried out first-principles calculations of Pb (111) films up to 25 monolayers to study the oscillatory quantum size effects exhibited in the surface energy and work function. These oscillations are correlated with the thickness dependence of the energies of confined electrons, which can be properly modeled by an energy-dependent phase shift of the electronic wave function upon reflection at the interface. It is found that a quantitative description of these quantum size effects requires a full consideration of the crystal band structure. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.66.233408
DOI:
10.1103/PhysRevB.66.233408
PACS:
73.21.Fg, 71.15.Nc, 73.61.At
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