An ab initio analysis of electronic states associated with a silicon vacancy in cubic symmetry

T. Ogawa, Kenji Tsuruta, H. Iyetomi

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The electronic orbitals localized in the vicinity of a vacancy in a silicon crystal are calculated by an ab initio method based on the density functional theory and analyzed in association with the elastic softening observed by the recent ultrasonic experiments, especially focused on an estimate of the electric quadrupole moments. The localized orbitals due to the existence of a vacancy show largely extended properties and the quadrupole moments calculated from the orbitals indicate the strong dependence on cell sizes up to 511 atoms in the basic cell. Asymptotic values of the quadrupole moments in the limit of large size are obtained by an extrapolating method. It is shown that the quadrupole moments are enhanced due to the extension of the orbitals and the ratio of the quadrupole moments of Γ5 and Γ3 symmetries agrees well with the value deduced from the experimental results.

Original languageEnglish
Pages (from-to)1605-1608
Number of pages4
JournalSolid State Communications
Issue number21
Publication statusPublished - Nov 2011



  • A. Semiconductors
  • C. Point defects
  • D. Elasticity
  • D. Electronic states (localized)

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)
  • Materials Chemistry

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