Magnetism without magnetic impurities in oxides ZrO2 and TiO2

TL;DR

This theoretical study shows that vacancies and K-impurities induce magnetism in ZrO2 and TiO2 oxides, while Ca-impurities and native oxygen vacancies do not, revealing new ways to induce magnetism without magnetic impurities.

Contribution

It demonstrates that non-magnetic impurities like K can induce magnetism in oxides, a novel finding in the context of magnetic properties of these materials.

Findings

Vacancies and K-impurities induce magnetic moments on oxygen atoms.

Ca-impurities do not induce magnetism.

Native oxygen vacancies do not induce magnetic moments.

Abstract

We perform a theoretical study of the magnetism induced in transition metal dioxides ZrO2 and TiO2 by substitution of the cation by a vacancy or an impurity from the groups 1A or 2A of the periodic table, where the impurity is either K or Ca. In the present study both supercell and embedded cluster methods are used. It is demonstrated that the vacancy and the K-impurity leads to a robust induced magnetic moment on the surrounding O-atoms for both the cubic ZrO2 and rutile TiO2 host crystals. On the other hand it is shown that Ca-impurity leads to a non magnetic state. The native O-vacancy does not induce a magnetic moment in the host dioxide crystal.