Phys. Rev. B 49, 16798–16800 (1994)Nonconvergence of surface energies obtained from thin-film calculationsReceived 9 February 1994; published in the issue dated 15 June 1994 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. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.49.16798
DOI:
10.1103/PhysRevB.49.16798
PACS:
68.35.Md
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.