ABINITIO INVESTIGATION OF CARBON-RELATED DEFECTS IN SILICON

被引:29
作者
PINO, AD [1 ]
RAPPE, AM [1 ]
JOANNOPOULOS, JD [1 ]
机构
[1] INST TECNOL AERONAUT, BR-12228 S JOSE CAMPO, SP, BRAZIL
来源
PHYSICAL REVIEW B | 1993年 / 47卷 / 19期
关键词
D O I
10.1103/PhysRevB.47.12554
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Ab initio total-energy calculations based on the local-density-functional, pseudopotential, and super-cell approximations are performed to investigate carbon defects in silicon. The geometry and the formation energy of substitutional and impurity-vacancy defects are studied including the relaxation of nearest and next-nearest neighbors. Results for substitutional carbon appear to be consistent with a recently suggested reinterpretation of the available experimental formation energy data. Results for the interaction energy between a carbon atom and a silicon vacancy predict a small binding energy of 0.19 eV.
引用
收藏
页码:12554 / 12557
页数:4
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