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

被引：29

作者：

Jia, Xingtao ^{[2
]}

Yang, Wei ^{[1
]}

Qin, Minghui ^{[3
,4
]}

Li, Jianping ^{[5
]}

机构：

[1] Shanghai Ocean Univ, Coll Informat, Shanghai 200090, Peoples R China

[2] China Univ Petr, Coll Chem & Chem Engn, Dongying 257061, Peoples R China

[3] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China

[4] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China

[5] Shandong Coll Informat Technol, Dept Precis Instruments, Weifang 261041, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2009年 / 321卷 / 15期

关键词：

Zirconia; Doping; Magnetism; DFT calculation; SPINTRONICS; PHASE; SIMULATION;

D O I：

10.1016/j.jmmm.2009.02.132

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using the first-principles density-functional theory plane-wave pseudopotential methods, 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. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：2354 / 2358

页数：5

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