Contributions to the work function of crystals
- 15 March 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 29 (6), 3001-3008
- https://doi.org/10.1103/physrevb.29.3001
Abstract
We consider a simple model of the work function based on the overlapping spherical atomic charge-density approximation to the potential (the so-called Mattheiss construct). We show analytically that the dipole barrier of nonpolar crystals is simply related to a moment of the spherical densities, and hence there is no face dependence of the work function in this model. For the polar faces of polar crystals there is an additional face-dependent term that was found previously by different means. We calculate the bulk contributions to the work function for the metals with atomic number less than 50. The dipole barriers obtained from free-atomic densities result in work functions which are on the average ∼80% too large. The use of contracted atomic densities, while leaving the bulk density virtually unchanged, decreases the dipole barriers and yields work functions in reasonable agreement with experiment. Some implications for surface calculations, electronegativity scales, and charge-transfer and bonding trends are briefly discussed.Keywords
This publication has 21 references indexed in Scilit:
- Anisotropy of the dipole barrier of metalsPhysica Status Solidi (b), 1981
- Surface Dipole Barrier of MetalsPhysica Status Solidi (b), 1980
- Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)Physical Review B, 1979
- Dipole Barriers at Structured Metal SurfacesPhysica Status Solidi (b), 1978
- Surfaces of Transition MetalsPhysical Review B, 1973
- Renormalized Atoms and the Band Theory of Transition MetalsPhysical Review B, 1972
- Theory of Metal Surfaces: Work FunctionPhysical Review B, 1971
- Anisotropy of the Electronic Work Function of MetalsPhysical Review B, 1941
- Theory of the Work Functions of Monovalent MetalsPhysical Review B, 1935
- Über die Formel für das mittlere GitterpotentialThe European Physical Journal A, 1930