Ab initio calculations of the energetics of the neutral Si vacancy defect

J. L. Mercer, J. S. Nelson, A. F. Wright, E. B. Stechel

Research output: Contribution to journalArticlepeer-review

36 Scopus citations


Ab initio plane-wave pseudopotential calculations for the neutral silicon vacancy indicate a formation energy of 3.6 eV, with the surrounding lattice undergoing a tetragonal distortion with the nearby atoms forming two dimers having bond lengths 2.91 Å. Close in energy is a tetrahedrally distorted structure in which the nearby atoms relax towards the vacancy by 12.6% of the bulk bond length. Additional distortions with trigonal symmetry were also investigated, but no stable structures were found. The symmetry, energetics, and geometry are found to be a sensitive function of the computational basis-set and supercell used in the plane-wave calculations.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalModelling and Simulation in Materials Science and Engineering
Issue number1
StatePublished - Jan 1 1998
Externally publishedYes

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications


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