Letter abstract
Nature Materials 8, 563 - 567 (2009)
Published online: 14 June 2009 | doi:10.1038/nmat2476
Subject Categories: Electronic materials | Magnetic materials | Nanoscale materials
Kondo conductance in an atomic nanocontact from first principles
Procolo Lucignano1,2, Riccardo Mazzarello1,3,6, Alexander Smogunov1,3,4,5, Michele Fabrizio1,3,5 & Erio Tosatti1,3,5
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.
- SISSA, Via Beirut 2/4, Trieste 34014, Italy
- Coherentia CNR-INFM, Monte S. Angelo via Cintia, 80126 Napoli, Italy
- INFM, Democritos Unitá di Trieste, Via Beirut 2/4, Trieste 34014, Italy
- Voronezh State University, University Square 1, Voronezh 394006, Russia
- ICTP, Strada Costiera 11, Trieste 34014, Italy
- Present address: Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland
Correspondence to: Erio Tosatti1,3,5 e-mail: tosatti@sissa.it
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