Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations

被引：1273

作者：

Freysoldt, Christoph ^{[1
]}

Neugebauer, Joerg ^{[1
]}

Van de Walle, Chris G. ^{[2
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40227 Dusseldorf, Germany

[2] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.102.016402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In ab initio theory, defects are routinely modeled by supercells with periodic boundary conditions. Unfortunately, the supercell approximation introduces artificial interactions between charged defects. Despite numerous attempts, a general scheme to correct for these is not yet available. We propose a new and computationally efficient method that overcomes limitations of previous schemes and is based on a rigorous analysis of electrostatics in dielectric media. Its reliability and rapid convergence with respect to cell size is demonstrated for charged vacancies in diamond and GaAs.

引用

页数：4

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