Inelastic quantum transport: the self-consistent Born approximation and correlated electron-ion dynamics

Abstract

A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the weak-coupling limit, effective self-energies analogous to those in the Born Approximation due to electron-phonon coupling. The two methods are then compared numerically on a resonant system consisting of a linear trimer weakly embedded between metal electrodes. This system exhibits enhanced heating at high biases and long phonon equilibration times. Despite the differences in their formulation, the static and dynamical methods capture local current-induced heating and inelastic corrections to the current with good agreement over a wide range of conditions, except in the limit of very high vibrational excitations, where differences begin to emerge.

12 pages, 7 figures

References in corpus (9)

• Time-dependent transport in interacting and non-interacting mesoscopic systems
• Quantum properties of atomic-sized conductors
• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips
• Onset of dissipation in ballistic atomic wires
• Inelastic scattering and local heating in atomic gold wires
• Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
• High-bias stability of monatomic chains
• Robust non-adiabatic molecular dynamics for metals and insulators

Cited by in corpus (13)

• Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach
• Non-equilibrium electronic structure of interacting single-molecule nanojunctions: vertex corrections and polarization effects for the electron-vibron coupling
• Non-equilibrium inelastic electronic transport: Polarization effects and vertex corrections to the self-consistent Born approximation
• Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors
• Influence of vibrations on electron transport through nanoscale contacts
• Thermoelectric transport through a quantum nanoelectromechanical system and its backaction
• Non-adiabatic dynamics of electrons and atoms under non-equilibrium conditions
• Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions
• An ignition key for atomic-scale engines
• Generalization of correlated electron-ion dynamics from nonequilibrium Green's functions
• Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering
• Non-equilibrium transport with self-consistent renormalised contacts for a single-molecule nanodevice with electron-vibron interaction
• Non-equilibrium renormalised contacts for transport in nanodevices with interaction: a quasi-particle approach