First-Principles conductance of nanoscale junctions from the polarizability of finite systems

Details First-Principles conductance of nanoscale junctions from the polarizability of finite systems First-Principles conductance of nanoscale junctions from the polarizability of finite systems

2008-12-22

arxiv.org/abs/0812.4205v1

J. Chem. Phys. 130, 124715 (2009).

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.3096912

A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods 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 are taken both the thermodynamic and the static (small field) limits are clarified, and characterized further through comparisons to model systems.

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