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 1 1998 |
| Externally published | Yes |
ASJC Scopus subject areas
- Modeling and Simulation
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Computer Science Applications
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Cite this
Mercer, J. L., Nelson, J. S., Wright, A. F., & Stechel, E. B. (1998). Ab initio calculations of the energetics of the neutral Si vacancy defect. Modelling and Simulation in Materials Science and Engineering, 6(1), 1-8. https://doi.org/10.1088/0965-0393/6/1/001