Structure and Magnetism in Mn Doped Zirconia: Density-functional Theory Studies

TL;DR

This study uses density-functional theory to explore how Mn doping affects the structure and magnetic properties of zirconia, revealing stabilization of high-temperature phases and induced magnetism.

Contribution

It provides a systematic first-principles analysis of Mn doping effects on ZrO2's structure and magnetism, including phase stabilization and magnetic origin.

Findings

Mn doping stabilizes high-temperature phases of ZrO2

Mn impurities induce magnetism in ZrO2

Electron donors influence magnetic properties and electronic structure

Abstract

Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our studies show that the introduction of Mn impurities into ZrO2 not only stabilizes the high temperature phase, but also endows ZrO2 with magnetism. Based on the simple crystal field theory (CFT), we discuss the origination of magnetism in Mn doped ZrO2. Moreover, we discuss the effect of electron donor on magnetic semiconductors, and the possibility as electronic structure modulator.