TY - JOUR
T1 - Activation energies for diffusion of defects in silicon
T2 - The role of the exchange-correlation functional
AU - Estreicher, Stefan K.
AU - Backlund, Daniel J.
AU - Carbogno, Christian
AU - Scheffler, Matthias
PY - 2011/10/17
Y1 - 2011/10/17
N2 - 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.
AB - 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.
KW - defect diffusion
KW - density functional calculations
KW - exchange-correlation functional
KW - semiconductors
KW - silicon
UR - http://www.scopus.com/inward/record.url?scp=80054044763&partnerID=8YFLogxK
U2 - 10.1002/anie.201100733
DO - 10.1002/anie.201100733
M3 - Article
C2 - 21598366
AN - SCOPUS:80054044763
VL - 50
SP - 10221
EP - 10225
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
SN - 1433-7851
IS - 43
ER -