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

Abstract

An efficient method for computing the Landauer-Buettiker 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 non-local pseudopotential coefficients by restricting the integration for the on-site occupations within the cutoff spheres of the pseudopotential. We apply the methodology to the case of an Au monatomic chain in 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.

References in corpus (19)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Density functional method for nonequilibrium electron transport
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Quantum properties of atomic-sized conductors
• First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism
• Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
• Self-interaction errors in density functional calculations of electronic transport
• Extended DFT+U+V method with on-site and inter-site electronic interactions
• Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudo-potentials
• Magnetic phenomena in 5d transition metal nanowires
• Benchmark density functional theory calculations for nano-scale conductance
• Multipole decomposition of LDA+$U$ energy and its application to actinides compounds
• Ballistic Conductance and Magnetism in Short Tip-Suspended Ni Nanowires
• Effect of electron correlations in Pd, Ni, and Co monowires
• Complex band structure with ultrasoft pseudopotentials: fcc Ni and Ni nanowire
• Interaction of a CO molecule with a Pt monatomic wire: electronic structure and ballistic conductance
• Interaction of CO with an Au monatomic chain at different strains: electronic structure and ballistic transport
• Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: a density functional study
• Ballistic conductance of Ni nanowire with a magnetization reversal

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• Many-body correlations and coupling in benzene-dithiol junctions
• Spin-polarized currents generated by magnetic Fe atomic chains