Quantum Monte Carlo Study of Silicon Self-interstitial DefectsReport as inadecuate

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VLSI Design - Volume 13 2001, Issue 1-4, Pages 229-235

TCM Group, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, UK

Central 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.


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

Author: W.-K. Leung, R. J. Needs, G. Rajagopal, S. Itoh, and S. Ihara

Source: https://www.hindawi.com/


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