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Activation Energies for Diffusion of Defects in Silicon: The Role of the Exchange‐Correlation Functional
Author(s) -
Estreicher Stefan K.,
Backlund Daniel J.,
Carbogno Christian,
Scheffler Matthias
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201100733
Subject(s) - diffusion , silicon , impurity , activation energy , spheres , materials science , atomic physics , molecular physics , chemistry , thermodynamics , physics , metallurgy , organic chemistry , astronomy
DFT calculations were used to determine the activation energies ( E a values) for the diffusion of defects such as O atoms (O i 0 red sphere in the picture) in silicon (blue spheres). The migration paths were obtained from the nudged elastic band method. The activation energies calculated with four exchange‐correlation functionals ( E xc ) were compared to experimental data. The E a values of “atomic‐like” interstitials are mostly independent of E xc , but those of strongly bound impurities are sensitive to the choice of E xc .