Transport properties of single atoms

Abstract

We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function method to calculate the electronic structure of nanocontacts while the ballistic transmission and conductance eigenchannels were obtained by means of the Kubo approach as formulated by Baranger and Stone. We demonstrate that the conductance of the systems is mainly determined by the electronic properties of the atom bridging the macroscopic leads. We classify the conducting eigenchannels according to the atomic orbitals of the contact atom and the irreducible representations of the symmetry point group of the system that leads to the microscopic understanding of the conductance. We show that if impurity resonances in the density of states of the contact atom appear at the Fermi energy, additional channels of appropriate symmetry could open. On the other hand the transmission of the existing channels could be blocked by impurity scattering.

arXiv commentRevTEX4, 9 pages, 9 figures

References in corpus (12)

• Density functional method for nonequilibrium electron transport
• Shot Noise in Mesoscopic Conductors
• Microscopic origin of the conducting channels in metallic atomic-size contacts
• Quantum suppression of shot noise in atom-size metallic contacts
• Conductance fluctuations as a tool for investigating the quantum modes in atomic size metallic contacts
• Evidence for saturation of channel transmission from conductance fluctuations in atomic-size point contacts
• I-V characteristics and differential conductance fluctuations of Au nanowires
• Real space finite difference method for conductance calculations
• First-principles Simulations of the stretching and final breaking of Al nanowires: Mechanical properties and electrical conductance
• A KKR Green function formalism for ballistic transport
• A Current Induced Transition in atomic-sized contacts of metallic Alloys
• Ab-initio study of the electric transport in gold nanocontacts

Cited by in corpus (4)

• Transmission eigenchannels from non-equilibrium Green's functions
• Critical comparison of electrode models in density functional theory based quantum transport calculations
• Conduction eigenchannels of atomic-sized contacts: Ab initio KKR Green's function formalism
• Evaluation of conduction eigenchannels of an adatom probed by an STM tip