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research article

Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

Sclauzero, Gabriele
•
Dal Corso, Andrea
2013
Physical Review B

An efficient method for computing the Landauer-Buttiker conductance of an open quantum system within DFT + U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseudopotential coefficients by restricting the integration for the onsite occupations within the cutoff spheres of the pseudopotential. We apply the methodology to the case of an Au monatomic chain in the presence of a CO molecule adsorbed on it. We show that the Hubbard U correction removes the spurious magnetization in the pristine Au chain at the equilibrium spacing, as well as the unphysical contribution of d electrons to the conductance, resulting in a single (spin-degenerate) transmission channel and a more realistic conductance of 1 G(0). We find that the conductance reduction due to CO adsorption is much larger for the atop site than for the bridge site, so that the general picture of electron transport in stretched Au chains given by the local density approximation remains valid at the equilibrium Au-Au spacing within DFT + U. DOI: 10.1103/PhysRevB.87.085108

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Type
research article
DOI
10.1103/PhysRevB.87.085108
Web of Science ID

WOS:000314762200004

Author(s)
Sclauzero, Gabriele
Dal Corso, Andrea
Date Issued

2013

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

87

Issue

8

Article Number

085108

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SB  
Available on Infoscience
March 28, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/90772
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