1ST-PRINCIPLES INTERATOMIC POTENTIALS FOR TRANSITION-METAL SURFACES

被引：62

作者：

MORIARTY, JA ^{[1
]}

PHILLIPS, R ^{[1
]}

机构：

[1] SANDIA NATL LABS, LIVERMORE, CA 94550 USA

来源：

PHYSICAL REVIEW LETTERS | 1991年 / 66卷 / 23期

关键词：

D O I：

10.1103/PhysRevLett.66.3036

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The first-principles generalized pseudopotential theory of bulk transition-metal interatomic potentials is extended to surfaces by transforming the total-energy functional to a local-environment representation in which both the volume term and the multi-ion potentials are modulated by local averages of the electron density or the density of states. The theory encompasses and goes beyond simple embedded-atom schemes by including the angular forces necessary to treat the central bcc metals. Applications to the vacancy-formation and free-surface energetics of Cu and Mo are discussed.

引用

页码：3036 / 3039

页数：4

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