Electrostatic interactions between charged defects in supercells

被引：442

作者：

Freysoldt, Christoph ^{[1
]}

Neugebauer, Joerg ^{[1
]}

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

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany

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

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 05期

基金：

美国国家科学基金会;

关键词：

electrostatics; formation energy; point defects; supercells; SELF-CONSISTENT THEORY; POINT-DEFECTS; ELECTRONIC-STRUCTURE; DIELECTRIC RESPONSE; SEMICONDUCTORS; SYSTEMS; STATES;

D O I：

10.1002/pssb.201046289

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Most theoretical calculations for point defects employ the supercell approach. The supercell consists of a few dozen or 100 atoms of the bulk material with a single defect, and is subject to periodic boundary conditions. However, the large density and periodic arrangement of the defects introduce artifacts. They need to be corrected for to extrapolate to the isolated-defect limit. This is particularly important for electrostatic interactions between charged defects, which decay only very slowly (asymptotically like L(-1)) with increasing supercell lattice constant L. In this paper, we summarize the underlying electrostatics in condensed matter. A novel defect scheme is derived from this analysis. It overcomes limitations of previous schemes with respect to applicability, systematic improvement, and formal justification. Good performance is demonstrated for vacancies in diamond and GaAs. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1067 / 1076

页数：10

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