A PhD project is available in the EU MCSA doctoral network CISSE in the group of Carmen Herrmann at the University of Hamburg (Germany), on "First-principles approach to exchange effects in CISS”.

Goal: Establish an understanding of the importance of exchange effects in CISS, by means of first-principles density functional simulations.

At present, no first-principles method exists that is capable of describing the large magnitude of CISS. It has been demonstrated both in experiments and in first- principles simulations that exchange interactions, and their interplay with spin-orbit interactions, play an important role in CISS. By employing and modifying state-of-the-art two-component relativistic density functional theory approaches, we plan to obtain a qualitative understanding of exchange effects in CISS, as well as advances towards a first-principles approach to CISS capable of describing the large order of magnitude of the effect. We will employ and extend both static DFT and combinations of DFT with a Green’s function / Landauer approach, and assess the exchange dependence of potential decohering effects such as electron-phonon coupling.

 

Applicants should have

 

Application file:

How to apply: Submit your application by email to [email protected]

The deadline for application is April 15, 2023. The deadline will be extended in absence of suitable candidates. Applications will be evaluated in a continuous way and positions will be filled in as soon as possible.
 
Short introduction to the CISSE project:

Chirality is often considered as a structural properties of molecules, but the concept also applies to elementary particles having a nonzero spin, i.e. electrons at rest are achiral but they acquire a helicity (chirality) in the direction of motion. Consequently, electrons are filtered according to their spin when crossing chiral materials. This newly uncovered chiral-induced spin selectivity (CISS) effect is surprisingly large. Spin polarization up to 100% has been demonstrated paving the way to multiple applications in chemistry, such as improved control of enantioselective reactions and easier separation of enantiomers. Impacts are also expected in physics (spintronics) and biology (molecular recognition of biomolecules, origin of bio-homo-chirality, magnetic compass of migratory songbirds). CISS effect is theoretically ill-defined. Sound structure-property relationship lacks also for the link between molecule chirality and CISS effect magnitude. CISSE proposal intends to contribute to a giant leap forward in the knowledge of CISS effect by putting together some of the best European, American and Israeli experts of the field, who will work towards its fundamental understanding. To this end, members of the CISSE consortium have been selected for their expertise and complementarities encompassing: synthetic chemistry, electrochemistry, surface science, bio-physical chemistry, quantum chemistry, nanoscience, industrial processes, analytical chemistry, and scientific instrument developments. Importantly, some beneficiaries have filled the first patent applications on CISS effect and have started to valorize them. Considerable scope for new discoveries and invention remains because the field of CISS effect is still in its infancy. The topic is particularly suited to educate ESRs because of its novelty and potential. To gain a different perspective on their research activities, ESRs will also contribute to an artistic creation highlighting spin and chirality.

 

Please find the recruiting leaflet here: www.cisse-msca.eu