NONCONVERGENCE OF SURFACE ENERGIES OBTAINED FROM THIN-FILM CALCULATIONS

被引：309

作者：

BOETTGER, JC

机构：

[1] Theoretical Division, Los Alamos National Laboratory, Los Alamos

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.49.16798

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：16798 / 16800

页数：3

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