Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions - Condensed Matter > Mesoscale and Nanoscale PhysicsReport as inadecuate




Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions - Condensed Matter > Mesoscale and Nanoscale Physics - Download this document for free, or read online. Document in PDF available to download.

Abstract: In transport calculations for molecular junctions based on density functionaltheory the choice of exchange and correlation functional may dramaticallyaffect the results. In particular local and semi-local functionals tend toover-delocalize the molecular levels thus artificially increasing theirbroadening. In addition the same molecular levels are usually misplaced withrespect to the Fermi level of the electrodes. These shortfalls are reminiscentof the inability of local functionals to describe Mott-Hubbard insulators, butthey can be corrected with a simple and computationally undemandingself-interaction correction scheme. We apply such a scheme, as implemented inour transport code Smeagol, to a variety of phenyl-based molecular junctionsattached to gold electrodes. In general the corrections reduce the current,since the resonant Kohn-Sham states of the molecule are shifted away from thecontact Fermi level. In contrast, when the junction is already described asinsulating by local exchange and correlation potentials, the corrections areminimal and the I-V is only weakly modified.



Author: C. Toher, S. Sanvito

Source: https://arxiv.org/







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