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Author Maiti, A. ♦ Chisholm, M. F. ♦ Pennycook, S. J. ♦ Pantelides, S. T.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ SILICON ♦ CRYSTAL DOPING ♦ GERMANIUM ♦ IMPURITIES ♦ SEGREGATION ♦ GRAIN BOUNDARIES ♦ ARSENIC ADDITIONS ♦ DISLOCATIONS ♦ ELECTRONIC STRUCTURE ♦ CHARGE DENSITY
Abstract Recent theoretical work found that isolated As impurities in Ge grain boundaries exhibit minimal binding, leading to the suggestion that the observed segregation is likely to occur at defects and steps. We report {ital ab}{ital initio} calculations for As in Si and show that segregation is possible at defect-free boundaries through the cooperative incorporation of As in {ital threefold}-{ital coordinated} configurations: As dimers, or {ital ordered} {ital chains} of either As atoms or As dimers along the grain boundary dislocation cores. Finally, we find that As segregation may drive structural transformations of certain grain boundaries. {copyright} {ital 1996 The American Physical Society.}
ISSN 00319007
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-08-01
Publisher Department Oak Ridge National Laboratory
Publisher Place United States
Journal Physical Review Letters
Volume Number 77
Issue Number 7
Organization Oak Ridge National Laboratory


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