Nitrogen doping in non-magnetic yttrium oxide: Induction of room temperature ferromagnetism from first principles simulations

Abstract

To explore the diluted magnetic semiconductors for spintronic applications we have studied N doped Y2O3 employing density functional theory. It has been observed that for single N impurity with concentration 2.083 at.%, the non-magnetic pristine Y2O3 attains 1.0 μB magnetic moment for each defect and the induced ferromagnetic coupling range is sufficient to withstand room temperature ferromagnetism as estimated Curie temperature is ~807 K. Moreover, the system holds its stability at room temperature and qualifies the Stoner criteria of ferromagnetism. The partial density of states together with spin density plot reveals that it is the N 2p orbital along with nearest O 2p orbital which mainly contributes to induced magnetism. Additionally, the computed relative formation energy indicates that O substitute defect is synthetically more appreciative and dominant over interstitial defect. The charged defect analysis also predicts that the system remains ferromagnetic even with most probable charge defect state. All these supporting outcomes stipulate that N doped Y2O3 could be customised as a diluted magnetic semiconductor which could be fruitfully applied as a spintronic device.