Phys. Rev. B 57, 170–177 (1998)Formation and annihilation of a bond defect in silicon: An ab initio quantum-mechanical characterizationReceived 12 June 1997; published in the issue dated 1 January 1998 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. © 1998 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.57.170
DOI:
10.1103/PhysRevB.57.170
PACS:
61.72.Bb, 71.15.Fv, 82.20.Wt
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