Title of the Research: Application of computational methods for the study of the correlations between the structure and the magnetic and electronic properties of hybrid systems containing organic molecular magnets and/or based on coordination compounds

Description: The main objective of the project is to achieve a deeper understanding of the microscopic mechanisms underlying the magnetoelectric effect and chiral-induced spin selectivity (CISS). In this regard, a series of interesting molecular and spinterface systems will be studied. The use of a periodic calculation approach is mandatory when working with crystals and thin films. This choice is required to consider all the possibilities from the necessity that can define the structure of molecular interest (packaging effects, polarization effects of first neighbors, etc.). Non-relativistic and scalar-relativistic methods based on the functional theory of periodic density (p-DFT) can guarantee accuracy on geometric parameters and detect any magneto-electric and CISS effects.  The anisotropy of the magnets can therefore be calculated on the geometries obtained in homogeneous electric fields or selectively applied to particular directions. Pure scalar-relativistic methods will also be used within post-HF/TD-DFT approaches on single molecules extracted from p-DFT geometries by applying a more accurate calculation of the static and dynamic correlation required for accurate computations of magnetic properties. For CISS systems, the most favorable adsorption site will be found for the different chiral molecules by thermodynamic criteria. Static or dynamic sampling will be used. The density of states and the magnetic/spectroscopic properties of hybrid systems will be studied. The candidate should be familiar with the handling of bulk, isolated, and hybrid systems.

Above average experience in the calculation of magnetic properties and excited states energies (TD_DFT/post-HF level) both at bulk and at the discrete level of approximation. A plus the knowledge of the software packages Quantum Espresso, Cp2k, Yambo, Orca, and, eventually, AI methods, too.

The candidate will be supervised by Prof. Federico Totti in the stimulating environment of the LaMM group (Laboratory of Molecular Magnetism,https://www.lamm.unifi.it/) which allows direct contact with the experimentalists.

Curricular requisites and academic titles:

• Ph.D. in Physics

• Ph.D. in Chemical Sciences

• Ph.D. in Materials Science

• Equivalent qualification obtained abroad in the scientific field related to the subject of the call

Duration of the contract

1 year (1/12/2023-30/11/23). Possibility to delay the start date until the 01/03/2024 at maximum.

Salary

About 2000 euros; net after taxes.

Address:

Department of Chemistry "Ugo Schiff", Via della Lastruccia, 3-13 Sesto Fiorentino (FI)

Official Link of the open call:

https://titulus.unifi.it/albo/viewer?view=files%2F005288821-UNFICLE-b080c347-912c-47d0-a786-a931bb6aaccd-000.pdf

Please also contact Prof. Federico Totti ([email protected]) if interested