Charged point defects in semiconductors and the supercell approximation

被引：101

作者：

Lento, J ^{[1
]}

Mozos, JL ^{[1
]}

Nieminen, RM ^{[1
]}

机构：

[1] Helsinki Univ Technol, Phys Lab, FIN-02015 Espoo, Finland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2002年 / 14卷 / 10期

关键词：

D O I：

10.1088/0953-8984/14/10/314

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The effects of the supercell approximation in first-principles calculations for isolated, charged point defects in semiconductors and insulators are studied. The convergence of the Coulomb energy with respect to the supercell size is investigated. Quantitative numerical results for the standard uniform compensating charge and the newly proposed localized compensating charge scheme are presented for a prototypical defect, the doubly positive silicon self-interstitial.

引用

页码：2637 / 2645

页数：9

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