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Kondo conductance in an atomic nanocontact from first principles

Nature Materials volume 8, pages 563–567 (2009)Cite this article

Abstract

The electrical conductance of atomic metal contacts represents a powerful tool for detecting nanomagnetism. Conductance reflects magnetism through anomalies at zero bias1,2,3,4,5,6,7—generally with Fano line shapes—owing to the Kondo screening of the magnetic impurity bridging the contact8,9. A full atomic-level understanding of this nutshell many-body system is of the greatest importance, especially in view of our increasing need to control nanocurrents by means of magnetism. Disappointingly, at present, zero-bias conductance anomalies are not calculable from atomistic scratch. Here, we demonstrate a working route connecting approximately but quantitatively density functional theory (DFT) and numerical renormalization group (NRG) approaches and leading to a first-principles conductance calculation for a nanocontact, exemplified by a Ni impurity in a Au nanowire. A Fano-like conductance line shape is obtained microscopically, and shown to be controlled by the impurity s-level position. We also find a relationship between conductance anomaly and geometry, and uncover the possibility of opposite antiferromagnetic and ferromagnetic Kondo screening—the latter exhibiting a totally different and unexplored zero-bias anomaly. The present matching method between DFT and NRG should permit the quantitative understanding and exploration of this larger variety of Kondo phenomena at more general magnetic nanocontacts.

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Figure 1: Electronic structure of a Au wire with a Ni impurity in bridge and substitutional geometries.
Figure 2: Conductance properties in the bridge geometry.
Figure 3: Conductance versus source–drain voltage of regular and of ferro Kondo in the two geometries.

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Acknowledgements

We would like to thank D. Basko and C. Untiedt for very useful discussions. The work was supported by the Italian Ministry of University and Research, through a PRIN-COFIN award, and by INFM through ‘Iniziativa Trasversale Calcolo Parallelo’. The environment provided by the independent ESF project CNR-FANAS-AFRI was also useful. P.L. acknowledges financial support from EC STREP project MIDAS ‘Macroscopic Interference Devices for Atomic and Solid State Physics’ and CNR-INFM within ESF Eurocores Programme FoNE-Spintra.

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Author notes

  1. Riccardo Mazzarello

    Present address: Present address: Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland,

Authors and Affiliations

  1. SISSA, Via Beirut 2/4, Trieste 34014, Italy

    Procolo Lucignano, Riccardo Mazzarello, Alexander Smogunov, Michele Fabrizio & Erio Tosatti

  2. Coherentia CNR-INFM, Monte S. Angelo via Cintia, 80126 Napoli, Italy

    Procolo Lucignano

  3. INFM, Democritos Unitá di Trieste, Via Beirut 2/4, Trieste 34014, Italy

    Riccardo Mazzarello, Alexander Smogunov, Michele Fabrizio & Erio Tosatti

  4. Voronezh State University, University Square 1, Voronezh 394006, Russia

    Alexander Smogunov

  5. ICTP, Strada Costiera 11, Trieste 34014, Italy

    Alexander Smogunov, Michele Fabrizio & Erio Tosatti

Authors
  1. Procolo Lucignano
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  2. Riccardo Mazzarello
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  3. Alexander Smogunov
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Contributions

P.L., M.F. and E.T. conceived and elaborated the Kondo aspects, including NRG; R.M. and A.S. worked out the DFT part, from which A.S. extracted the phase shifts. E.T. wrote the paper, with help from all co-authors.

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Correspondence to Erio Tosatti.

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Lucignano, P., Mazzarello, R., Smogunov, A. et al. Kondo conductance in an atomic nanocontact from first principles. Nature Mater 8, 563–567 (2009). https://doi.org/10.1038/nmat2476

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