STRUCTURE AND THERMODYNAMICS OF SIXGE1-X ALLOYS FROM ABINITIO MONTE-CARLO SIMULATIONS

被引：136

作者：

DEGIRONCOLI, S

GIANNOZZI, P

BARONI, S

机构：

[1] Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), PHB-Ecublens, CH-1015, Lausanne

[2] Scuola Internazionale Superiore di Studi Avanzati (SISSA), I-34014 Trieste

来源：

PHYSICAL REVIEW LETTERS | 1991年 / 66卷 / 16期

关键词：

D O I：

10.1103/PhysRevLett.66.2116

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Si(x)Ge1-x alloys are studied with a new method based on density-functional theory and Monte Carlo sampling. Using perturbation theory with respect to the virtual crystal, we are able to map the alloy onto a lattice gas with long-range interactions, which are determined from first principles. Monte Carlo simulations show that Si(x)Ge1-x is a model random alloy with a miscibility gap below almost-equal-to 170 K. The bond-length distribution displays three well-defined peaks whose positions depend on composition, but not on temperature. The resulting lattice parameter follows Vegard's law very closely.

引用

页码：2116 / 2119

页数：4

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