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

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

2008-09-24

arxiv.org/abs/0809.4127v2

Physics

Condensed Matter

Materials Science

10 pages, 3 figures, 26 references

Scientific paper

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.

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