Electrostatic interactions between charged defects in supercells
Electrostatic interactions between charged defects in supercells
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DOI：
10.1002/pssb.201046289
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发表时间：
2011-05-01
影响因子：
1.6
通讯作者：
Van de Walle, Chris G.
中科院分区：
文献类型：
--
作者：
Freysoldt, Christoph;Neugebauer, Joerg;Van de Walle, Chris G.
大多数点缺陷的理论计算采用超原胞方法。超原胞由具有单个缺陷的大块材料的几十个或100个原子组成，并且受到周期性边界条件的影响。然而，缺陷的大密度和周期性布置引入伪影。它们需要被校正以外推到孤立缺陷极限。这对于带电缺陷之间的静电相互作用特别重要，带电缺陷随着超晶胞晶格常数L的增加仅非常缓慢地衰减（渐近地像L（-1））。在本文中，我们总结了凝聚态物质中的静电学。一个新的缺陷计划，来自这个分析。它克服了以前的计划方面的适用性，系统的改进，和正式的理由的局限性。对金刚石和GaAs中的空位表现出良好的性能。(C)2011 WILEY-VCH Verlag GmbH & Co. KGaA，魏因海姆
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