Hole trapping at Al impurities in silica: A challenge for density functional theories

Jesper Lægsgaard, Kurt Stokbro

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Abstract

The atomic geometry and electronic structure around a neutral substitutional Al impurity in silica is investigated using either the unrestricted Hartree-Fock (UHF) approximation, or Beckes three-parameter hybrid functional (B3LYP). It is found that the B3LYP functional fails to describe the structural distortions around the Al impurity, while the UHF results are consistent with experimental information. We argue that the failure of the B3LYP functional is caused by the incomplete self-interaction cancellation usually present in density functional theories.
Original languageEnglish
JournalPhysical Review Letters
Volume86
Issue number13
Pages (from-to)2834-2837
ISSN0031-9007
DOIs
Publication statusPublished - 2001

Bibliographical note

Copyright (2001) American Physical Society

Keywords

  • CRYSTALLINE SIO2
  • ELECTRONIC-STRUCTURE
  • ALO4
  • SEMIEMPIRICAL CALCULATIONS
  • CENTERS
  • FORMALISM
  • ALUMINUM
  • MGO CRYSTALS
  • BAND THEORY
  • ALPHA-QUARTZ

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