Model for vacancy-induced d$^0$ ferromagnetism in oxide compounds

Abstract

We propose a model with few parameters, for vacancy-induced ferromagnetism based on a correlated model for anions (oxygen orbitals) with random potentials that represent cation vacancies. There is a range of potential strength for which moments appear on oxygen sites neighboring the vacancies. By using techniques which allow us to treat the randomness exactly, we calculate the magnetic couplings between the total moment around each vacancy, the Curie temperature and dynamical correlations as a function of the effective stren gth of the vacancy potential and doping properties, the density of vacancies, as well as the correlation and band width of the host. For physically reasonable parameters this predicts Curie temperatures well above room temperature for small concentrations of vacancies and appropriate parameters. We disc uss our results in relation to questions of stability and reproducibility raised in experiments. To circumvent the difficulties of controlling intrinsic defects, we propose specific non-magnetic host doping that could be, for example, substituted for cations in HfO$_2$ or ZrO$_2$.