Dresden 2017 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
TT: Fachverband Tiefe Temperaturen
TT 19: Poster Session: Correlated Electrons 1
TT 19.65: Poster
Montag, 20. März 2017, 15:00–19:00, P2-EG
First-principles molecular transport calculation — •Michael Rumetshofer, Gerhard Dorn, Lilia Boeri, Enrico Arrigoni, and Wolfgang von der Linden — Institute of Theoretical and Computational Physics, NAWI Graz, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria
We have performed a first-principles calculation of the charge transport through a benzene-1,4-dithiol (BDT) molecule contacted by two semi-infinite gold chains. Density Functional Theory, within the plane-wave pseudopotential method, is used to calculate the electronic band structure. Transforming the Kohn-Sham eigenvalues and eigenfunctions to a real-space basis of maximally localized Wannier functions allows extracting a tight-binding Hamiltonian to describe the transport system. Strong electron correlations are included on the BDT molecule using an extended Hubbard model, similar to [1]. Non-equilibrium Green functions are then used to calculate the charge transport through the BDT molecule. It turns out that in the case of single gold chains as leads, the transport properties are determined only by the orbitals coupling to the gold s-orbitals. Therefore transport through the benzene pz-orbitals is suppressed.
[1] D. A. Ryndyk, A. Donarini, M. Grifoni, K. Richter, Phys. Rev. B 88, 085404 (2012).