Orbital eigenchannel analysis for ab-initio quantum transport calculations

Abstract

We show how to extract the orbital contribution to the transport eigenchannels from a first-principles quantum transport calculation in a nanoscopic conductor. This is achieved by calculating and diagonalizing the first-principles transmission matrix reduced to selected scattering cross-sections. As an example, the orbital nature of the eigenchannels in the case of Ni nanocontacts is explored, stressing the difficulties inherent to the use of non-orthogonal basis sets and first-principles Hamiltonians.

5 pages, 5 figurs; replaced with final version, introduction revised; to be published in PRB

References in corpus (8)

• Microscopic study of electrical transport through individual molecules with metallic contacts: I. "Band" lineup, voltage drop and high-field transport
• Probability of anomalously large Bit-Error-Rate in long haul optical transmission
• Conductance calculations for quantum wires and interfaces: mode matching and Green functions
• Four-atom period in the conductance of monatomic Al wires
• Magnetic and orbital blocking in Ni nanocontacts
• Conduction Mechanism in a Molecular Hydrogen Contact
• Single channel conductance of H${}_2$ molecules attached to platinum or palladium electrodes
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Cited by in corpus (14)

• Transmission eigenchannels from non-equilibrium Green's functions
• Regular atomic narrowing of Ni, Fe and V nanowires resolved by 2D correlation analysis
• Critical comparison of electrode models in density functional theory based quantum transport calculations
• Theoretical study of the conductance of ferromagnetic atomic-sized contacts
• Shot noise and magnetism of Pt atomic chains: accumulation of points at the boundary
• Anisotropic magnetoresistance in nanocontacts
• Electronic transport in iron atomic contacts: from the infinite wire to realistic geometries
• The nature of the electrical conduction in ferromagnetic atomic-size contacts: insights from shot noise measurements and theoretical simulations
• Emergence of half-metallicity in suspended NiO chains
• Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach
• Electronic Transport in Gadolinium Atomic-Size Contacts
• Directional bonding explains high conductance values of atomic contacts in bcc metals
• Localized basis sets for unbound electrons in nanoelectronics
• Electronic structure and transport properties of atomic NiO spinvalves