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

Gabriele Sclauzero and Andrea Dal Corso
Phys. Rev. B 87, 085108 – Published 7 February 2013

Abstract

An efficient method for computing the Landauer-Büttiker 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 1G0. 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.

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  • Received 10 December 2012

DOI:https://doi.org/10.1103/PhysRevB.87.085108

©2013 American Physical Society

Authors & Affiliations

Gabriele Sclauzero* and Andrea Dal Corso

  • International School for Advanced Studies (SISSA-ISAS), Via Bonomea 265, IT-34136 Trieste, Italy and IOM-CNR Democritos, Via Bonomea 265, IT-34136 Trieste, Italy

  • *Corresponding author: gabriele.sclauzero@epfl.ch; Present address: Ecole Polytechnique Fédérale de Lausanne (EPFL), ITP-CSEA, CH-1015 Lausanne, Switzerland.

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Issue

Vol. 87, Iss. 8 — 15 February 2013

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