First-principles conductance of nanoscale junctions from the polarizability of finite systems.
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab initio electronic structure methods that make use of the periodic supercell technique and applied to realistic models of metallic wires and break junctions of sodium and gold. The method is systematically controllable and convergeable and can be straightforwardly extended to include more complex processes and interactions. Important issues, about the order in which the thermodynamic and static (small field) limits are taken, are clarified, and characterized further through comparisons to model systems.
Verstraete
Matthieu J
MJ
Department of Physics, University of York, Heslington, York YO10 5DD, United Kingdom. matthieu.jean.verstraete@gmail.com
Bokes
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P
Godby
R W
RW