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Diffusion in silicon and the predictive power of ab‐initio calculations
Author(s) -
Windl Wolfgang
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200404931
Subject(s) - ab initio , diffusion , statistical physics , silicon , monte carlo method , ab initio quantum chemistry methods , quantum monte carlo , band gap , physics , materials science , condensed matter physics , computational chemistry , thermodynamics , molecular physics , quantum mechanics , chemistry , mathematics , statistics , molecule , optoelectronics
In a recent paper, Leung et al. [Phys. Rev. Lett. 83 , 2351 (1999)] reported a theoretical study where they calculated the formation energy for a neutral silicon self‐interstitial to be 4.9 eV using the diffusion quantum Monte Carlo (DMC) method, 50% (30%) higher than the LDA (GGA) result of “usual” ab‐initio calculations. In this paper, we show that gap and finite‐size corrections that have been proposed in the past might be able to explain this difference, as long as the defect levels for point defects are well known. We show that B‐interstitial systems are more difficult in that sense, which seriously questions the generality of the approach. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)