Magnetism without magnetic impurities in oxides ZrO₂ and TiO₂

Abstract

We apply the density functional technique to investigate the magnetism induced in transition metal dioxides ZrO₂ and TiO₂ by substitution of the cation by a vacancy or an impurity from groups 1A or 2A of the periodic table, where the impurity is either K or Ca. 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. The native O-vacancy does not induce a magnetic moment in the host dioxide crystal.

Keywords:

• magnetism
• impurity
• oxides
• density functional calculations

Acknowledgements

This work has been done within the project AVOZ1-010-0520 of the ASCR. We acknowledge support from the Grant Agency of the Czech Republic, Contract No. 202/07/0456, COST P19-OC150 project and support from the Grant Agency of the Academy Sciences of the Czech Republic (A100100616).