dc conductance of molecular wires
Emil Prodan,Roberto Car +1 more
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In this article, a general discussion of the two-terminal dc conductance of molecular devices within the framework of time dependent current-density functional theory in the linear response regime is presented.Abstract:
Inspired by the work of Kamenev and Kohn [Phys. Rev. B 63, 155304 (2001)], we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of time dependent current-density functional theory in the linear response regime. We derive a formally exact expression for the adiabatic conductance. For junctions made of long molecular chains that can be either metallic or insulating, we derive the exact asymptotic behavior of the adiabatic conductance as a function of the chain's length. Our results follow from the analytic structure of the bands of a periodic molecular chain and a compact expression for the Green's functions. In the case of an insulating chain, not only do we obtain the exponentially decaying factors, but we also obtain the corresponding amplitudes, which depend very sensitively on the electronic properties of the contacts. We illustrate the theory by a numerical study of a simple insulating structure connected to two metallic jellium leads.read more
Citations
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Density functional calculations of nanoscale conductance
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Incompleteness of the Landauer formula for electronic transport
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Conduction properties of bipyridinium-functionalized molecular wires.
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References
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Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
Relation between conductivity and transmission matrix
Daniel S. Fisher,P. A. Lee +1 more
TL;DR: In this paper, the authors proposed a heuristic approach for the analysis of the conductivity of a one-dimensional (ID) chain in which Landauer's expression was used.
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Schottky Barrier Heights and the Continuum of Gap States
TL;DR: In this paper, the Schottky barrier heights for metal-semiconductor interfaces with a variety of metals have been calculated, and they are in excellent agreement with experiment for interfaces with various metals.
Journal ArticleDOI
Analytic Properties of Bloch Waves and Wannier Functions
TL;DR: In this article, the one-dimensional Schr\"odinger equation with a periodic and symmetric potential is considered, under the assumption that the energy bands do not intersect, and it is shown that for each band there exists one and only one Wannier function which is real, symmetric or antisymmetric under an appropriate reflection.
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Traversal Time for Tunneling
Markus Büttiker,Rolf Landauer +1 more
TL;DR: In this article, it was shown that at low modulation frequencies the traversing particle sees a static barrier and at high frequencies the particle tunnels through the time-averaged potential, but can do it inelastically, losing or gaining modulation quanta.