[institut] SCL Seminar: Wilhelm Appelt, Tuesday, 6 November, 14:00

[Milos Radonjic]

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 library reading room “Dr. Dragan Popović" 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