Structure and magnetism in Mn-doped zirconia: Density-functional theory studies

Abstract Using the first-principles density-functional theory plane-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive- and interstitial-doped monoclinic, tetragonal, and cubic ZrO 2 systematically. Our studies show that the introduction of Mn impurities into ZrO 2 not only stabilizes the high-temperature phase, but also endows ZrO 2 with magnetism. Based on a simple crystal field model, we discuss the origination of magnetism in Mn-doped ZrO 2 . Finally, we discuss the effect of electron donor on the magnetism.