Magnetic properties of ZrO2-diluted magnetic semiconductors

Monoclinic zirconia (ZrO₂) as a potential host for diluted magnetic semiconductors (DMS) was investigated using density functional theory (DFT). Our calculations assessed the feasibility of long-range magnetic order at room temperature for transition metal ions substituting Zr. The defect-related d states split into e_g and t_2g bands. The exchange mechanism was shown to have strong nearest-neighbour coupling for several dopants reaching up to 150 meV for Fe. However, there was little to no long-range coupling extending beyond nearest-neighbour coordination, resulting in a non-physically high-defect concentration necessary for room temperature ferromagnetism.