Repository logo
 

Quantum Monte Carlo study of silicon self-interstitial defects


Change log

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>

Description

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

Conference Name

Journal ISSN

1065-514X
1563-5171

Volume Title

Publisher

Hindawi Limited