EFFECTIVE INTERATOMIC INTERACTIONS IN INHOMOGENEOUS SEMI-INFINITE SYSTEMS

被引：39

作者：

DRCHAL, V

KUDRNOVSKY, J

UDVARDI, L

WEINBERGER, P

PASTUREL, A

机构：

[1] DOMAINE UNIV, THERMODYNAM & PHYSICOCHIM MET LAB, F-38402 ST MARTIN DHERES, FRANCE

[2] CZECHOSLOVAK ACAD SCI, INST PHYS, CS-18040 PRAGUE 8, CZECHOSLOVAKIA

[3] TECH UNIV BUDAPEST, INST PHYS, BUDAPEST 11, HUNGARY

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.45.14328

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The parameters entering the effective Ising model of disordered alloys with nonuniform composition at the sample surface are derived within the framework of the generalized perturbation method. The tight-binding version of the linear-muffin-tin-orbital method and its generalization to inhomogeneous alloys is used to describe the electronic structure in the local-density approximation, while the semi-infinite nature of the problem is included via the surface Green's-function approach. The method is applied to evaluate the site-diagonal terms of the Ising model as well as the effective interatomic interactions between sites within and between top layers up to the fourth-nearest neighbors of the fcc (001) face of the transition-metal alloys Pd50Rh50 and Ag50Pd50.

引用

页码：14328 / 14334

页数：7

共 30 条

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