Electronic structure and total-energy migration barriers of silicon self-interstitials

Y. Bar-Yam and J. D. Joannopoulos
Phys. Rev. B 30, 1844 – Published 15 August 1984
PDFExport Citation

Abstract

Pseudopotential density-functional calculations have been performed on silicon self-interstitial supercell model geometries to yield extensive information on electronic states. We present band structures, charge densities, and densities of states to identify and characterize electronic states associated with silicon self-interstitials in the geometries studied. Total energies obtained yield migration barriers for both Si(0) and Si(2+) interstitials. We also present the results of preliminary total-energy relaxation studies and show their effects on electronic states and total-energy calculations, demonstrating the importance of relaxation in determining migration barriers. Electron-assisted migration is shown to occur, thus solving the mystery of the disappearing self-interstitial and providing an initial understanding of migration in low-temperature irradiated silicon.

  • Received 20 March 1984

DOI:https://doi.org/10.1103/PhysRevB.30.1844

©1984 American Physical Society

Authors & Affiliations

Y. Bar-Yam and J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

References (Subscription Required)

Click to Expand
Issue

Vol. 30, Iss. 4 — 15 August 1984

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×