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
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
收藏
页码:14328 / 14334
页数:7
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