Local chemistry of Al and P impurities in silica

Jesper Lægsgaard, Kurt Stokbro

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Abstract

The local structure around Al and P impurities in silica is investigated using density-functional theory. Two distinct cases are considered: impurities substituting for a Si atom in alpha quartz, and impurities implanted in a stoichiometric alpha-quartz crystal. Both impurity elements are found to have similar stable substitutional configurations; however, when they are implanted the geometries are quite different: While P prefers to stay in the interstitial region, Al tends to substitute for a Si atom, which in this way is forced into the interstitial region. The underlying chemical origin of the differences is revealed by an analysis of the electronic impurity levels, and the results clarify previous experimental data.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume61
Issue number19
Pages (from-to)12590-12593
ISSN0163-1829
DOIs
Publication statusPublished - 2000

Bibliographical note

Copyright (2000) American Physical Society

Keywords

  • ELECTRONIC-PROPERTIES
  • GENERALIZED-GRADIENT-APPROXIMATION
  • VITREOUS SILICA
  • PHOSPHORUS
  • ION-IMPLANTATION
  • DENSITY FUNCTIONAL FORMALISM
  • PHASE-TRANSITIONS
  • QUARTZ
  • GLASS
  • SPIN-DENSITY

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