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VLSI Design
Volume 13 (2001), Issue 1-4, Pages 229-235
http://dx.doi.org/10.1155/2001/83797

Quantum Monte Carlo Study of Silicon Self-interstitial Defects

1TCM Group, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, UK
2Central Research Laboratory, Hitachi Ltd. (Japan), Kokubunji, Tokyo 185-8601, Japan

Copyright © 2001 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We give a brief description of the variational and diffusion quantum Monte Carlo methods and their application to the study of self-interstitial defects in silicon. The diffusion quantum Monte Carlo calculations give formation energies for the most stable defects of about 4.9 eV, which is considerably larger than the values obtained in density functional theory methods. The quantum Monte Carlo results indicate a value for the formation+migration energy of the self-interstitial contribution to self-diffusion of about 5 eV, which is consistent with the experimental data.