Design rules for disruptive spintronic materials based on coordination networks

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.