[institut] Reminder - SCL Seminar: Wilhelm Appelt, Tuesday, 6 November, 14:00 "Zvonko Maric" lecture hall
Milos Radonjic
milos.radonjic at ipb.ac.rs
Tue Nov 6 09:29:04 CET 2018
Dear colleagues,
You are cordially invited to the SCL seminar of the Center for the Study
of Complex Systems, which will be held on Tuesday, 6 November 2018 at
*14:00* in the *“Zvonko Marić” lecture hall *of the Institute of
Physics Belgrade. The talk entitled
Predicting the conductance of strongly correlated molecules: the Kondo
effect in PTM/Au junctions
will be given by Dr. Wilhelm Appelt (Institute of physics, University of
Augsburg, Germany). Abstract of the talk:
Stable organic radicals integrated into molecular junctions represent a
practical realization of the single-orbital Anderson impurity model.
Motivated by recent experiments for perchlorotriphenylmethyl (PTM)
molecules contacted to gold electrodes, we develop a method that
combines density functional theory (DFT), quantum transport theory,
numerical renormalization group (NRG) calculations and renormalized
super-perturbation theory (rSPT) to compute both equilibrium and
non-equilibrium properties of strongly correlated nanoscale systems at
low temperatures effectively from first principles. We determine the
possible atomic structures of the interfaces between the molecule and
the electrodes, which allow us to estimate the Kondo temperature and the
characteristic transport properties, which compare well with
experiments. By using the non-equilibrium rSPT results we assess the
range of validity of equilibrium DFT + NRG-based transmission
calculations for the evaluation of the finite voltage conductance. The
results demonstrate that our method can provide qualitative insights
into the properties of molecular junctions when the molecule–metal
contacts are amorphous or generally ill-defined, and that it can further
give a fully quantitative description when the experimental contact
structures are well characterized.
Best regards,
Miloš Radonjić
--
Dr. Milos Radonjic
Assistant Research Professor
Web: http://www.scl.rs/milos
Phone: +381 11 3713 073
Fax: +381 11 3162 190
Scientific Computing Laboratory
Institute of Physics Belgrade
Pregrevica 118, 11080 Belgrade, Serbia
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