Carbon vacancy in SiC: A negative-U system

被引：17

作者：

Bechstedt, F ^{[1
]}

Zywietz, A ^{[1
]}

Furthmuller, J ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany

来源：

EUROPHYSICS LETTERS | 1998年 / 44卷 / 03期

关键词：

D O I：

10.1209/epl/i1998-00475-5

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Total-energy and electronic-structure calculations are performed within density-functional theory in the local-density approximation for charged C and Si vacancies in cubic SIG. We find a pronounced Jahn-Teller distortion with a symmetry lowering for neutral and negatively charged C vacancies. Consequently, from the total energies as well as from the order of the vacancy levels (+/++) and (0/+) we derive a negative-U behaviour for the carbon vacancy. The formation energies are studied vs, composition and sample doping.

引用

页码：309 / 314

页数：6