Electrostatic interactions between charged defects in supercells

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 ar...

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Published in	Physica Status Solidi (b) Vol. 248; no. 5; pp. 1067 - 1076
Main Authors	Freysoldt, Christoph, Neugebauer, Jörg, Van de Walle, Chris G.
Format	Journal Article
Language	English
Published	Berlin WILEY-VCH Verlag 01.05.2011 WILEY‐VCH Verlag Wiley-VCH
Subjects	Asymptotic properties Charging Condensed matter Condensed matter: electronic structure, electrical, magnetic, and optical properties Defects Density Electron states Electrostatics Elemental semiconductors Exact sciences and technology formation energy Gallium arsenide Iii-v semiconductors Impurity and defect levels Lattice vacancies Physics point defects supercells Screening Gallium arsenides Point defects Vacancies Diamonds Electrostatic interaction Density functional method Boundary conditions Lattice parameters
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Abstract	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.
AbstractList	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. 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. 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.
Author	Freysoldt, Christoph Van de Walle, Chris G. Neugebauer, Jörg
Author_xml	– sequence: 1 givenname: Christoph surname: Freysoldt fullname: Freysoldt, Christoph email: freysoldt@mpie.de organization: Max-Planck-Institut für Eisenforschung, Max-Planck-Str. 1, 40237 Düsseldorf, Germany – sequence: 2 givenname: Jörg surname: Neugebauer fullname: Neugebauer, Jörg organization: Max-Planck-Institut für Eisenforschung, Max-Planck-Str. 1, 40237 Düsseldorf, Germany – sequence: 3 givenname: Chris G. surname: Van de Walle fullname: Van de Walle, Chris G. organization: Materials Department, University of California, Santa Barbara, California 93106-5050, USA
BackLink	http://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=24134250$$DView record in Pascal Francis
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Snippet	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...
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SubjectTerms	Asymptotic properties Charging Condensed matter Condensed matter: electronic structure, electrical, magnetic, and optical properties Defects Density Electron states Electrostatics Elemental semiconductors Exact sciences and technology formation energy Gallium arsenide Iii-v semiconductors Impurity and defect levels Lattice vacancies Physics point defects supercells
Title	Electrostatic interactions between charged defects in supercells
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