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

J. L. Mercer, J. S. Nelson, A. F. Wright, Ellen Stechel

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

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
Volume6
Issue number1
DOIs
StatePublished - Jan 1998
Externally publishedYes

Fingerprint

Ab Initio Calculations
Vacancy
Bond length
Plane Wave
Vacancies
plane waves
Defects
Symmetry
Atoms
Pseudopotential
defects
symmetry
Silicon
energy of formation
Dimer
Energy
Dimers
pseudopotentials
atoms
dimers

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Modeling and Simulation

Cite this

Ab initio calculations of the energetics of the neutral Si vacancy defect. / Mercer, J. L.; Nelson, J. S.; Wright, A. F.; Stechel, Ellen.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 6, No. 1, 01.1998, p. 1-8.

Research output: Contribution to journalArticle

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