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

TL;DR

This paper introduces a model explaining vacancy-induced ferromagnetism in oxides, predicting high Curie temperatures at low vacancy concentrations, and suggests doping strategies to achieve this effect.

Contribution

The paper presents a minimal parameter model for vacancy-induced ferromagnetism in oxides, incorporating randomness and predicting high Curie temperatures with potential doping methods.

Findings

Predicts Curie temperatures above room temperature at low vacancy concentrations.

Identifies a range of vacancy potentials that induce magnetic moments on oxygen sites.

Proposes doping strategies in HfO₂ and ZrO₂ to realize ferromagnetism.

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$_2$.