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

Matthieu J. Verstraete; P. Bokes; R. W. Godby

doi:10.1063/1.3096912

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

Matthieu J. Verstraete, P. Bokes, R. W. Godby

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

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.

Original language	English
Article number	124715
Journal	Journal of Chemical Physics
Volume	130
Issue number	12
DOIs	https://doi.org/10.1063/1.3096912
Publication status	Published - 2009
Externally published	Yes

Funding

The authors wish to acknowledge the fruitful discussions with A. Ferretti, P. Rinke, and C. Freysoldt. This research has been supported by the NANOQUANTA EU Network of Excellence (Grant No. NMP4-CT-2004-500198), the NATO Security Through Science Programme (Grant No. EAP.RIG.981521), and by the Marie Curie fellowship (Grant No. MEIF-CT-2005-024152). Some computer time was provided by the White Rose Grid.

Funders	Funder number
NANOQUANTA EU Network of Excellence	NMP4-CT-2004-500198
North Atlantic Treaty Organization	EAP.RIG.981521
European Union (Marie Curie Programme)	MEIF-CT-2005-024152

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

Abstract

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