Quantum Monte Carlo Study of Silicon Self-interstitial Defects | Zendy

W.-K. Leung | Zendy; R. J. Needs | Zendy; G. Rajagopal | Zendy; Satoshi Itoh | Zendy; Sigeo Ihara | Zendy

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Quantum Monte Carlo Study of Silicon Self-interstitial Defects

Author(s) -

W.-K. Leung,

R. J. Needs,

G. Rajagopal,

Satoshi Itoh,

Sigeo Ihara

Publication year - 2001

Publication title -

vlsi design

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.123

H-Index - 24

eISSN - 1065-514X

pISSN - 1026-7123

DOI - 10.1155/2001/83797

Subject(s) - quantum monte carlo , monte carlo method , diffusion monte carlo , statistical physics , diffusion , dynamic monte carlo method , silicon , kinetic monte carlo , quantum , monte carlo method in statistical physics , density functional theory , monte carlo molecular modeling , physics , hybrid monte carlo , quantum mechanics , mathematics , markov chain monte carlo , statistics , optoelectronics

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

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