Defect induced local moment in ZnO as a consequence of Stoner mechanism

We have examined the formation of a local moment by considering various defects in ZnO. The localization of the defect induced state is found to determine the presence/absence of a local moment. A lot of attention on the probable origin of magnetism in wide band gap oxides has focused on cation vacancies. Here we show that oxygen interstitial atoms give rise to a large magnetic moment which results in a spin polarization of both the conduction and valence bands, in addition to spin polarized gap states. A Stoner mechanism is invoked and the relevant Stoner parameters are determined to be 0.7 eV for an oxygen atom in the presence of an oxygen interstitial but reduced to 0.2 eV on oxygen in the presence of a Zn vacancy.

► Spin density functional perturbation theory used to determine Stoner parameters. ► Oxygen vacancy carries no moment. ► Oxygen interstitial atom carries a moment. ► Local moment formation for defects traced to the localization of the defect levels.