Metallic, magnetic and molecular nanocontacts.
Scanning tunnelling microscopy and break-junction experiments realize metallic and molecular nanocontacts that act as ideal one-dimensional channels between macroscopic electrodes. Emergent nanoscale phenomena typical of these systems encompass structural, mechanical, electronic, transport, and magnetic properties. This Review focuses on the theoretical explanation of some of these properties obtained with the help of first-principles methods. By tracing parallel theoretical and experimental developments from the discovery of nanowire formation and conductance quantization in gold nanowires to recent observations of emergent magnetism and Kondo correlations, we exemplify the main concepts and ingredients needed to bring together ab initio calculations and physical observations. It can be anticipated that diode, sensor, spin-valve and spin-filter functionalities relevant for spintronics and molecular electronics applications will benefit from the physical understanding thus obtained.
International School for Advanced Studies (SISSA), Via Bonomea 265, Trieste 34136, Italy.|Max Planck Institute of Microstructure Physics, Weinberg 2, 06114 Halle, Germany.
Ryan
http://orcid.org/0000-0001-6887-3463
R
Requist
International School for Advanced Studies (SISSA), Via Bonomea 265, Trieste 34136, Italy.|Institut für Theoretische Physik, Technische Universität Dresden, 01062 Dresden, Germany.|Democritos Simulation Center, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, Via Bonomea 265, Trieste 34136, Italy.
Pier Paolo
PP
Baruselli
Service de Physique de l'Etat Condensé (SPEC), CEA, CNRS, Université Paris-Saclay, CEA Saclay 91191 Gif-sur-Yvette Cedex, France.
Alexander
A
Smogunov
International School for Advanced Studies (SISSA), Via Bonomea 265, Trieste 34136, Italy.|Democritos Simulation Center, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, Via Bonomea 265, Trieste 34136, Italy.
Michele
M
Fabrizio
Physics Department, University of Trieste, Via Valerio 2, Trieste 34127, Italy.|TASC Laboratory, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, s.s. 14 km 163.5, Trieste 34149, Italy.
Silvio
S
Modesti
International School for Advanced Studies (SISSA), Via Bonomea 265, Trieste 34136, Italy.|Democritos Simulation Center, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, Via Bonomea 265, Trieste 34136, Italy.|International Centre for Theoretical Physics (ICTP), Strada Costiera 11, Trieste 34151, Italy.
Erio
E
Tosatti