Design rules for disruptive spintronic materials based on coordination networks

Descrizione del progetto

Nuove strade per i materiali quantistici

Nel dicembre del 2023, gli Stati membri dell’UE hanno deciso di fare dell’Europa un leader mondiale nella tecnologia quantistica, in particolare nella spintronica; storicamente, la ricerca sulla spintronica si è concentrata sui solidi inorganici e sulla loro limitata densità e flessibilità chimica. Sostenuto dal programma di azioni Marie Skłodowska-Curie, il progetto SpinQc svilupperà un modello quantitativo di superscambio per i polimeri di coordinazione magnetica. Utilizzando gli stati metallo-spin, gli orbitali dei ligandi e la topologia della struttura, SpinQc studierà il modo in cui i ligandi mediano il superscambio attraverso legami ionici e covalenti, andando oltre le tradizionali regole Goodenough-Kanamori-Anderson. Allo scopo di fornire informazioni utili per la progettazione di materiali spintronici di prossima generazione, SpinQc mira a scoprire i meccanismi si superscambio attraverso sintesi creative, affinamenti della funzione d’onda ai raggi X ed esperimenti ad alta pressione.

Obiettivo

26 EU nations have signed a declaration on 5th December 2023 to make Europe a global leader in quantum technology. Spintronics, a key component to the advancement of quantum computation, are mainly explored in inorganic solids which suffer from high density and limited chemical tunability. Through SpinQc with Politecnico di Milano as my host, I aim to develop a ‘quantitative superexchange (SE) model’ to establish new rules that go beyond classical Goodenough-Kanamori-Anderson (GKA) rules-applicable only to ceramics. These rules will explain SE mechanism mediated by ligands that interact with metals through ionic/covalent bonding in magnetic coordination polymers (CP). In SpinQc, I will study parameters such as ground spin-state of metal, frontier molecular orbital (FMO) of ligand and framework topology and their respective control over SE in magnetic CPs through the following steps- i) Synthesis of high-quality single crystals and pure powder samples of reported magnetic CPs, ii) Determination of unprecedented experimental wavefunction on CP single crystals from X-ray wavefunction refinement method using accurate high resolution single crystal X-ray diffraction data. From these experimental wavefunctions, I will determine precise number of electrons exchanged due to overlap between metal d-orbitals and ligand FMO; iii) Modification in the magnetic nature of CP upon pressure application. I will use high-pressure X-ray crystallography to investigate changes in framework topology that can affect the SE coupling and hence modifies the overall magnetic ordering. Further, I will employ high-pressure neutron diffraction to study the changes in magnetic moment under compression. I will exploit the research outcomes from SpinQc to formulate updated GKA rules and subsequently use them to design new spintronic materials. Through SpinQc, I will mark my contribution in the field of spintronics and start an independent research career in coordination network-based materials.