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Structure and magnetism in Mn-doped zirconia: Density-functional theory studies |
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| Authors: | Xingtao Jia Minghui Qin |
| Affiliation: | a College of Chemistry & Chemical Engineering, China University of Petroleum, Dongying 257061, China b College of Information, Shanghai Ocean University, Shanghai 200090, China c National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China d Department of Precision Instruments, Shandong College of Information Technology, Weifang 261041, China |
| 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 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 a simple crystal field model, we discuss the origination of magnetism in Mn-doped ZrO2. Finally, we discuss the effect of electron donor on the magnetism. |
| Keywords: | 75.50.Pp 61.72.&minus y 71.20.&minus b |
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