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Constrained density functional theory applied to electron tunnelling between defects in MgO.
MedLine Citation:
PMID:  23288356     Owner:  NLM     Status:  Publisher    
We employ a periodic plane-wave implementation of constrained density functional theory to describe electron tunnelling between oxygen vacancy defects in MgO. We find that calculated electron transfer parameters, and therefore electron tunnelling rates, depend sensitively on the fraction of Hartree-Fock exchange (HFX) used to approximate the exchange-correlation functional. In particular, we show that the exponential decay constant for electronic coupling (β) is proportional to the square-root of the band gap of MgO. Therefore, it is essential to use an exchange-correlation functional which predicts the correct band gap for accurate prediction of electron tunnelling rates. We also present a scheme for the correction of finite size effects for electronic coupling due to the interaction with periodic images, and discuss the sensitivity of the results with respect to the charge constraint used. The computationally demanding calculations presented in this work have only become feasible owing to recent advances in both computer hardware and code parallelisation and demonstrate that the first principles modelling of long-range electron transfer in wide-gap oxides is now possible.
Jochen Blumberger; Keith P McKenna
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-4
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, UK.
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