Use this URL to cite or link to this record in EThOS:
Title: Real-time simulation of transport and current-driven dynamics in nanoscale devices
Author: Cunningham, Brian
ISNI:       0000 0004 5995 0094
Awarding Body: Queen's University Belfast
Current Institution: Queen's University Belfast
Date of Award: 2015
Availability of Full Text:
Full text unavailable from EThOS.
Please contact the current institution’s library for further details.
In this work we investigate the no-conservative nature of current-induced forces using two approaches: harmonic, adiabatic, steady-state calculations, using the Landaver description of current flow; and non-adiabatic, non-equilibrium molecular dynamics simulation, with current described using an open boundary formalism. Electron-ion dynamics are modelled using the Ehrenfest approximation, allowing us to isolate and study the non-conservative electron wind force. We find that non-conservative effects are activated abruptly with bias in a resonant device. In long 1D defect-free nanowires, non-conservative forces balance with friction, and the energies attained decrease with system length, increase with atomic mass and bias. Localization, and thermally assisted hopping, are observed in the M.D.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available