利用第一性原理研究Ni掺杂ZnO铁磁性起源

肖振林; 史力斌

doi:10.7498/aps.60.027502

摘要

采用基于密度泛函理论和局域密度近似的第一性原理分析了Ni掺杂ZnO磁性质.文中计算了8个不同几何结构的铁磁(FM)和反铁磁耦合能量,结果表明FM耦合更稳定.态密度结果显示Ni 3d 与O 2p发生杂化,导致费米能级附近电子态自旋极化.文中也分析了O空位对Ni掺杂ZnO铁磁性质的影响,O空位通过诱导电子调节FM耦合,从而稳定Ni掺杂ZnO铁磁性质,其强度足以引发室温铁磁性.通过Ni 3d能级耦合具体分析了Ni 掺杂ZnO铁磁性起源.另外,也分析了晶格应变对Ni掺杂ZnO FM耦合的影响.

关键词:

第一性原理 /
半导体 /
铁磁性 /
缺陷

Abstract

Theoretical calculation based on density functional theory (DFT) and local density approximation (LDA) has been carried out to study the magnetic properties of Ni doped ZnO. The results show that ferromagnetism (FM) coupling between Ni atoms is more stable for 8 geometrically distinct configurations. The results from density of states show that O 2p hybridizes with Ni 3d, which results in electronic states spin polarization at the Fermi energy. Moreover, the effect of oxygen vacancy on FM properties of Ni doped ZnO has also been investigated. It was found that FM coupling is enhanced in the presence of oxygen vacancy, which is strong enough to lead to electron-mediated ferromagnetism at room temperature. In addition, the origin of the FM state in Ni doped ZnO has also been discussed by analyzing the coupling of Ni 3d levels. We also analyzed the strain effect on FM properties of Ni doped ZnO.

Keywords:

作者及机构信息

肖振林¹,
史力斌²

(1)渤海大学化学化工学院,锦州 121013; (2)渤海大学物理系,锦州 121013

Authors and contacts

Shi Li-Bin¹,
Xiao Zhen-Lin²

(1)Department of Physics, Bohai University, Jinzhou 121013, China; (2)School of Chemistry and Chemical Engineering, Bohai University, Jinzhou 121013, China

参考文献

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施引文献

[1]	Pan F, Song C, Liu X J, Yang Y C, Zeng F 2008 Mater. Sci. Eng. R 62 1
[2]	Schallenberg T, Munekata H 2006 Appl. Phys. Lett. 89 042507
[3]	Nazmul A M, Sugahara S, Tanaka M 2003 Phys. Rev. B 67 241308
[4]	Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520(in Chinese)[段满益、徐明、周海平、陈青云、胡志刚、董成军2008 57 6520 ]
[5]	Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) [沈益斌、周勋、徐名、丁迎春、段满益、令狐荣锋、祝文军2007 56 3440 ]
[6]	Shi L B, Kang L, Jin J W, Chi F 2009 Chin. Phys. B 18 4418
[7]	Cheng X W, Li X, Gao Y L, Yu Z, Long X, Liu Y 2009 Acta Phys. Sin. 58 2018 (in Chinese) [程兴旺、李祥、高院玲、于宙、龙雪、刘颖 2009 58 2018]
[8]	Wang Q, Sun Q, Jena P, Kawazoe Y 2009 Phys. Rev. B 79 115407
[9]	Dietl T, Ohno H, Matsukura F, Ciber J, Ferrand D 2000 Science 287 1019
[10]	Wakano T, Fujimura N, Morinaga Y, Abe N, Ashida A, Ito T 2001 Physica C 10 260
[11]	Yin Z, Chen N, Yang F, Song S, Chai C, Zhong J, Qian H, Ibrahim K 2005 Solid State Commun. 135 430
[12]	Snure M, Kumar D, Tiwari A 2009 Appl. Phys. Lett. 94 012510
[13]	Zhou S, Potzger K, Kuepper K 2008 J. Appl. Phys. 103 043901
[14]	Dana A S, Kevin R K, Daniel R G 2004 Appl. Phys. Lett. 85 1395
[15]	Zhao L, Lu P F, Yu Z Y, Liu Y M, Wang D L, Ye H 2010 Chin. Phys. B 19 056104
[16]	Zhou S, Potzger K, Zhang G, Eichhorn F, Skorupa W, Helm M, Fassbender J 2006 J. Appl. Phys. 100 114304
[17]	Yang Y, Qi J, Zhang Y, Liao Q, Tang L, Qin Z 2008 Appl. Phys. Lett. 92 183117
[18]	Jaffe J E, Snyder J A, Lin Z, Hess A C 2000 Phys. Rev. B 62 1660
[19]	Meyer B, Marx D 2003 Phys. Rev. B 67 035403
[20]	Priya G, Nicola A S 2006 Phys. Rev. B 74 094418
[21]	Yu W, Yang L H, Teng X Y, Zhang J C, Zhang Z C, Zhang L, Fu G S 2008 J. Appl. Phys. 103 093901
[22]	Hernandez R G, Perez W L, Rodriguez M J A 2009 J. Magn. Magn. Mater. 321 2547
[23]	Kan E J, Yuan L F, Yang J 2007 J. Appl. Phys. 102 033915
[24]	Kittilstved K R, Schwartz D A, Tuan A C, Heald S M, Chambers S A, Gamelin D R 2006 Phys. Rev. Lett. 97 037203
[25]	Biegger E, Fonin M, Rüdiger U, Janpen N, Beyer M, Thomay T, Bratschitsch R, Dedkov Y S 2007 J. Appl. Phys. 101 07390
[26]	Wang H, Chen Y, Wang H B, Zhang C, Yang F J, Duan J X, Yang C P 2007 Appl. Phys. Lett. 90 052505
[27]	Walsh A, Silva J L F, Wei S H 2008 Phys. Rev. Lett. 100 256401
[28]	Yakunin A M, Silov A Y, Koenraad P M, Tang J M 2007 Nat. Mater. 6 512
[29]	Li Y F, Yao B, Lu Y M, Cong C X, Zhang Z Z, Gai Y Q, Zheng C J 2007 Appl. Phys. Lett. 91 021915
[30]	Liu X J, Song C, Zeng F, Pan F, He B, Yan W S 2008 J. Appl. Phys. 103 093911

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