Design rules for disruptive spintronic materials based on coordination networks

Description du projet

De nouvelles voies vers les matériaux quantiques

En décembre 2023, les États membres de l’UE ont décidé de faire de l’Europe un leader mondial de la technologie quantique, en particulier de la spintronique. Historiquement, la recherche en spintronique s’est concentrée sur les solides inorganiques, leur densité et flexibilité chimique limitées. Soutenu par le programme Actions Marie Skłodowska-Curie, le projet SpinQc développera un modèle quantitatif de super-échange (SE) pour les polymères de coordination magnétiques. En utilisant les états de spin des métaux, les orbitales des ligands et la topologie des structures, SpinQc étudiera la façon dont les ligands assurent la médiation du SE par le biais de liaisons ioniques et covalentes, en allant au-delà des règles traditionnelles de Goodenough-Kanamori-Anderson. Afin d’éclairer la conception des matériaux spintroniques de nouvelle génération, SpinQc vise à découvrir les mécanismes de SE par le biais d’une synthèse créative, d’affinements de la fonction d’onde des rayons X et d’expériences à haute pression.

Objectif

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.