Ab-Initio Simulation Laboratory

Citation:

Wei, C. M., & Chou M. Y. (2007).  Quantum size effect in Pb(100) films: Critical role of crystal band structure. Physical Review B. 75, 4., May, Number 19

Abstract:

We report first-principles calculations of Pb (100) films up to 22 monolayers to study variations in the surface energy and work function as a function of film thickness. An even-odd oscillation is found in these two quantities, while a jelliumlike model for this s-p metal predicts a periodicity of about three monolayers. This unexpected result is explained by considering a coherent superposition of contributions from quantum-well states centered at both the Gamma and M points in the two-dimensional Brillouin zone, demonstrating the importance of crystal band structure in studying the quantum size effect in metal thin films.

Notes:

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