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 language | English (US) |
|---|---|
| Pages (from-to) | 1-8 |
| Number of pages | 8 |
| Journal | Modelling and Simulation in Materials Science and Engineering |
| Volume | 6 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 1998 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Ab initio calculations of the energetics of the neutral Si vacancy defect
AU - Mercer, J. L.
AU - Nelson, J. S.
AU - Wright, A. F.
AU - Stechel, Ellen
PY - 1998/1
Y1 - 1998/1
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0031650243&partnerID=8YFLogxK
U2 - 10.1088/0965-0393/6/1/001
DO - 10.1088/0965-0393/6/1/001
M3 - Article
VL - 6
SP - 1
EP - 8
JO - Modelling and Simulation in Materials Science and Engineering
JF - Modelling and Simulation in Materials Science and Engineering
SN - 0965-0393
IS - 1
ER -