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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.
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Keywords:
- first principles /
- semiconductor /
- ferromagnetism /
- defect
[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 ]
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[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]
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[14] Dana A S, Kevin R K, Daniel R G 2004 Appl. Phys. Lett. 85 1395
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[17] Yang Y, Qi J, Zhang Y, Liao Q, Tang L, Qin Z 2008 Appl. Phys. Lett. 92 183117
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[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
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[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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[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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