Quantum Monte Carlo study of silicon self-interstitial defects
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Authors
Leung, WK
Needs, RJ
Rajagopal, G
Itoh, S
Ihara, S
Abstract
jats:pWe 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.</jats:p>
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Keywords
self-interstitials, silicon, diffusion quantum Monte Carlo, self-diffusion, density functional theory, WAVE-FUNCTIONS, 1ST-PRINCIPLES CALCULATIONS, DIFFUSION, SYSTEMS, FERMION, SOLIDS, ENERGY, STATE
Journal Title
VLSI DESIGN
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Journal ISSN
1065-514X
1563-5171
1563-5171
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Publisher
Wiley