Ab initio cluster calculations for vacancies in bulk Si

被引：36
|
作者：
Ogut, S
Kim, H
Chelikowsky, JR
机构：
[1] Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis
来源：
PHYSICAL REVIEW B | 1997年 / 56卷 / 18期
关键词：
D O I：
10.1103/PhysRevB.56.R11353
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Atomic and electronic structures of neutral and positively charged monovacancies in bulk Si are investigated from first principles using a cluster method. The calculations are performed in real space on bulk-terminated clusters containing up to 13 shells around the vacancy (approximate to 200 Si atoms). Vacancy-induced atomic relaxations, Jahn-Teller distortions, vacancy wave-function characters, and relaxation and reorientation energies are calculated as a function of the cluster size and compared with available experimental data. Potential-energy surfaces in the two-dimensional space of the relaxation normal modes are presented for neutral and positive charge states of the vacancy. [SO163-1829(97)51242-2].
引用
收藏
页码：11353 / 11356
页数：4
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