Triplet states at an O vacancy in alpha-quartz

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Abstract

The energy landscape of an alpha-quartz O vacancy in the lowest triplet state is investigated. Four local minima are identified and geometries, total energies, and electron paramagnetic resonance (EPR) parameters are obtained. On the basis of calculated values for the magnetic dipole interaction between the electrons two of the structures are identified with known triplet centers detected by EPR. The effect of Ge substitution is studied, and it is concluded that Ge impurities in silica act as traps for dangling bonds with a trapping energy of similar to1.5 eV relative to Si ions.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume66
Issue number2
Pages (from-to)024107
ISSN0163-1829
DOIs
Publication statusPublished - 2002

Bibliographical note

Copyright (2002) American Physical Society

Keywords

  • CRYSTALLINE SIO2
  • E' CENTERS
  • AUGMENTED-WAVE METHOD
  • PARAMAGNETIC CENTERS
  • HYPERFINE PARAMETERS
  • GE-DOPED SILICA
  • ULTRASOFT PSEUDOPOTENTIALS
  • OXYGEN VACANCY
  • DEFECTS
  • FIRST-PRINCIPLES

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