Formation and annihilation of a bond defect in silicon: Anab initioquantum-mechanical characterization
- 1 January 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 57 (1), 170-177
- https://doi.org/10.1103/physrevb.57.170
Abstract
The electronic structure and bond properties of a lattice defect in silicon formed by the incomplete recombination of a vacancy-interstitial pair are described by combining tight-binding molecular-dynamics and ab initio Hartree-Fock calculations. The defect structure consists of a large nuclear distortion nearly perfectly compensated by electron charge rearrangment. The reaction path for its annihilation is reported and described in terms of an electron-density topological analysis within the quantum theory of atoms in molecules approach.Keywords
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