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

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

doi:10.1088/0965-0393/6/1/001

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 journal › Article › peer-review

33 Scopus citations

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	https://doi.org/10.1088/0965-0393/6/1/001
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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AU - Wright, A. F.

AU - Stechel, E. B.

PY - 1998/1/1

Y1 - 1998/1/1

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

Abstract

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