Abstract
It is demonstrated that one of the most common methods used to determine surface energies from thin-film total-energy calculations introduces a computational error that increases linearly with the thickness of the film. This linear divergence is shown to have had a major impact on a recent calculation of the Li(111) surface energy, using one- to five-layer-thick films.
- Received 9 February 1994
DOI:https://doi.org/10.1103/PhysRevB.49.16798
©1994 American Physical Society