Conduction eigenchannels of atomic-sized contacts: Ab initio KKR Green's function formalism

Abstract

We develop a formalism for the evaluation of conduction eigenchannels of atomic-sized contacts from first-principles. The multiple scattering Korringa-Kohn-Rostoker (KKR) Green's function method is combined with the Kubo linear response theory. Solutions of the eigenvalue problem for the transmission matrix are proven to be identical to eigenchannels introduced by Landauer and B{ü}ttiker. Applications of the method are presented by studying ballistic electron transport through Cu, Pd, Ni and Co single-atom contacts. We show in detail how the eigenchannels are classified in terms of irreducible representations of the symmetry group of the system as well as by orbital contributions when the channels wave functions are projected on the contact atom.

Revised version; under consideration in Physical Review B

References in corpus (17)

• Time-dependent quantum transport: A practical scheme using density functional theory
• Evidence of spontaneous spin polarized transport in magnetic nanowires
• Magnetism in Atomic-Sized Palladium Contacts and Nanowires
• Absence of magnetically-induced fractional quantization in atomic contacts
• Conductance of Pd-H nanojunctions
• Real space finite difference method for conductance calculations
• Magnetic and orbital blocking in Ni nanocontacts
• Classical Nuclear Motion in Quantum Transport
• Ballistic magnetoresistance in nickel single-atom conductors
• A KKR Green function formalism for ballistic transport
• Magnetoresistance of atomic-sized contacts: an ab-initio study
• Transport in magnetically ordered Pt nanocontacts
• Ballistic Conductance and Magnetism in Short Tip-Suspended Ni Nanowires
• Emergence of half-metallicity in suspended NiO chains
• Magnetic Moment Softening and Domain Wall Resistance in Ni Nanowires
• Ab-initio study of the electric transport in gold nanocontacts
• Transport properties of single atoms

Cited by in corpus (11)

• Transmission eigenchannels from non-equilibrium Green's functions
• Conduction mechanisms in biphenyl-dithiol single-molecule junctions
• Kondo Conductance in an Atomic Nanocontact from First Principles
• Theoretical study of the conductance of ferromagnetic atomic-sized contacts
• The nature of the electrical conduction in ferromagnetic atomic-size contacts: insights from shot noise measurements and theoretical simulations
• Evaluation of conduction eigenchannels of an adatom probed by an STM tip
• Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study
• Analysis of the Kondo effect in ferromagnetic atomic-sized contacts
• Conductance fingerprints of non-collinear magnetic states in single atom contacts: a first-principles Wannier functions study
• Tailoring magnetoresistance through rotating Ni particles
• Correlating transmission and local electronic structure in planar junctions: A tool for analyzing spin-dependent transport calculations