Magnetism in Co-doped tris-8-hydroxyquinoline aluminum studied by first-principles calculations

摘要

The electronic and magnetic properties of Co-doped tris-8-hydroxyquinoline aluminum (Alq3) are studied by first-principles calculations. Our results indicate that the local magnetic moments in doped Alq3 originate from the localized d states of Co atom. Electron transfer takes place from Co atom to Alq3 molecule, which is mainly localized on the quinolate ligand, resulting in formation of bound magnetic polarons. The indirect ferromagnetic exchange interaction between two bound magnetic polarons antialigning with the same magnetic ion promotes the collective magnetism found in recent experiments.