Ab initio study of ferromagnetism induced by magnetic impurities in rutile TiO2

TL;DR

This study uses first-principles calculations to explore how magnetic impurities like Mn, Fe, Co, and Ni induce ferromagnetism in rutile TiO2, revealing impurity-specific magnetic behaviors and concentration independence.

Contribution

It provides a detailed ab initio analysis of impurity-induced ferromagnetism in TiO2, highlighting the effects of different transition metal dopants and impurity concentrations.

Findings

Most doped systems are ferromagnetic except Ni-doped TiO2.

Magnetic polarization mainly occurs at impurity sites.

Magnetic moments are independent of impurity concentration.

Abstract

Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO2) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.