Exploiting magnetic properties of Fe doping in zirconia

TL;DR

This paper investigates the magnetic effects of Fe doping in zirconia through combined theoretical simulations and experimental methods, revealing room temperature magnetism with low magnetic moments and uniform Fe distribution.

Contribution

It provides a comprehensive analysis of Fe doping effects in ZrO2 using both first principles simulations and experimental validation, highlighting the role of oxygen vacancies and magnetic interactions.

Findings

Fe doping induces room temperature magnetism in ZrO2

Fe is uniformly distributed in the zirconia matrix

Magnetic moments per atom are low but detectable

Abstract

In this study we explore, both from theoretical and experimental side, the effect of Fe doping in ZrO2 (ZrO2:Fe). By means of first principles simulation we study the magnetization density and the magnetic interaction between Fe atoms. We also consider how this is affected by the presence of oxygen vacancies and compare our findings with models based on impurity band and carrier mediated magnetic interaction. Experimentally thin films (~ 20 nm) of ZrO2:Fe at high doping concentration are grown by atomic layer deposition. We provide experimental evidence that Fe is uniformly distributed in the ZrO2 by transmission electron microscopy and energy dispersive X-ray mapping, while X-ray diffraction evidences the presence of the fluorite crystal structure. Alternating gradient force magnetometer measurements show magnetic signal at room temperature, however with low magnetic moment per atom. Results from experimental measures and theoretical simulations are compared.