Steady-State Density Functional Theory for Finite Bias Conductances

Nano Letters 15, 8020 - 8025 (2015)

Steady-State Density Functional Theory for Finite Bias Conductances

G. Stefanucci, S. Kurth

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.

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arxiv
http://arxiv.org/abs/1505.07364

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