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Exchange-correlation functionals of i-DFT for asymmetrically coupled leads

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Abstract

A recently proposed density functional approach for steady-state transport through nanoscale systems (called i-DFT) is used to investigate junctions which are asymmetrically coupled to the leads and biased with asymmetric voltage drops. In the latter case, the system can simply be transformed to a physically equivalent one with symmetric voltage drop by a total energy shift of the entire system. For the former case, known exchange correlation gate and bias functionals have to be generalized to take into account the asymmetric coupling to the leads. We show how differential conductance spectra of the constant interaction model evolve with increasing asymmetry of both voltage drops and coupling to the leads.

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Authors and Affiliations

  1. Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Dpto. de Física de Materiales, Universidad del País Vasco UPV/EHU, Avenida Tolosa 72, 20018, San Sebastián, Spain

    Stefan Kurth & David Jacob

  2. IKERBASQUE, Basque Foundation for Science, María Díaz de Haro 3, 48013, Bilbao, Spain

    Stefan Kurth & David Jacob

  3. Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018, San Sebastián, Spain

    Stefan Kurth

Authors
  1. Stefan Kurth
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  2. David Jacob
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Corresponding author

Correspondence to David Jacob.

Additional information

Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.

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Kurth, S., Jacob, D. Exchange-correlation functionals of i-DFT for asymmetrically coupled leads. Eur. Phys. J. B 91, 101 (2018). https://doi.org/10.1140/epjb/e2018-90184-7

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  • DOI: https://doi.org/10.1140/epjb/e2018-90184-7

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