In the framework of density functional theory, a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the steady current as basic variables. We prove that, in a finite window around zero bias, there is a one-to-one map between the basic variables and both local potential on as well as bias across the junction. The resulting Kohn-Sham system features two exchange-correlation (xc) potentials, a local xc potential, and an xc contribution to the bias. For weakly coupled junctions the xc potentials exhibit steps in the density-current plane which are shown to be crucial to describe the Coulomb blockade diamonds. At small currents these steps emerge as the equilibrium xc discontinuity bifurcates. The formalism is applied to a model benzene junction, finding perfect agreement with the orthodox theory of Coulomb blockade.

Stefanucci, G., & Kurth, S. (2015). Steady-state density functional theory for finite bias conductances. NANO LETTERS, 15(12), 8020-8025 [10.1021/acs.nanolett.5b03294].

Steady-state density functional theory for finite bias conductances

STEFANUCCI, GIANLUCA;
2015

Abstract

In the framework of density functional theory, a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the steady current as basic variables. We prove that, in a finite window around zero bias, there is a one-to-one map between the basic variables and both local potential on as well as bias across the junction. The resulting Kohn-Sham system features two exchange-correlation (xc) potentials, a local xc potential, and an xc contribution to the bias. For weakly coupled junctions the xc potentials exhibit steps in the density-current plane which are shown to be crucial to describe the Coulomb blockade diamonds. At small currents these steps emerge as the equilibrium xc discontinuity bifurcates. The formalism is applied to a model benzene junction, finding perfect agreement with the orthodox theory of Coulomb blockade.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - Fisica della Materia
English
Coulomb blockade diamonds; Density functional theory (DFT); exchange-correlation bias; quantum transport; Bioengineering; Chemistry (all); Materials Science (all); Condensed Matter Physics; Mechanical Engineering
http://pubs.acs.org/journal/nalefd
Stefanucci, G., & Kurth, S. (2015). Steady-state density functional theory for finite bias conductances. NANO LETTERS, 15(12), 8020-8025 [10.1021/acs.nanolett.5b03294].
Stefanucci, G; Kurth, S
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2108/173988
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