Ferromagnetism in Mn Substituted Zirconia: A Density-functional Theory Study

TL;DR

This study uses density-functional theory to investigate ferromagnetism in Mn-doped zirconia, revealing half-metallic ferromagnetism across doping profiles and suggesting potential spintronics applications.

Contribution

It provides the first detailed theoretical analysis of electronic structure and magnetism in Mn-doped zirconia with various doping profiles.

Findings

All doping profiles exhibit half-metallic ferromagnetism.

Delta-doping is most energy favorable.

Homogeneous doping has the largest ferromagnetic stabilization energy.

Abstract

We study the electronic structure and magnetism of 25% Mn substituted cubic Zirconia (ZrO2) with several homogeneous and heterogeneous doping profiles using density-functional theory calculations. We find that all doping profiles show half-metallic ferromagnetism (HMF), and delta-doping is most energy favorable while homogeneous doping has largest ferromagnetic stabilization energy. Using crystal field theory, we discuss the formation scheme of HMF. Finally, we speculate the potential spintronics applications for Mn doped ZrO2, especially as spin direction controllment.