Structural analysis of SiGe and SiGeC alloys by ab initio total-energy calculations

被引：5

作者：

Yamada, A ^{[1
]}

Miyazono, N ^{[1
]}

Konagai, M ^{[1
]}

机构：

[1] Tokyo Inst Technol, Dept Elect & Elect Engn, Meguro Ku, Tokyo 1528552, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS | 1999年 / 38卷 / 4B期

关键词：

SiGeC; SiGe; ab initio total-energy calculation; strain;

D O I：

10.1143/JJAP.38.2566

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The structural properties of SiGe and SiGeC alloys are studied by ab initio total-energy calculations. It is found from these calculations that the Ge cluster is a stable structure in a SiGe alloy. Furthermore, it is also demonstrated that Vegard's law is valid in a SiGeC system whose C content is less than 3%. The total-energy calculation of the Si0.72Ge0.25C0.03 alloy in which the number of Ge-C bonds around a C atom varies shows that the energy increases on increasing the number of Ge-C bonds. The mechanism of this increase is considered, taking into account the cohesive energy difference of the SiC and GeC alloys and the atomic configuration around the C atom.

引用

页码：2566 / 2568

页数：3

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