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Dilute magnetic semiconductors have auracted much attention because of their potential applications in spintronics. In this paper, the effects of oxygen vacancy on total energy and magnetism in Co-doped TiO2 are investigated using the density functional theory. The energy of the system with a shorter Co-Co distance is higher than that with larger Co-Co distance after introducing oxygen vacancy. Oxygen vacancy trends to congregate around the Co cations. Moreover, the strength of exchange couple reduces in the system with a shorter Co-Co distance after introducing oxygen vacancy. For the system with a larger Co-Co distance, the exchange couple between two Co impurities is anti-ferromagnetic if oxygen vacancy is located at the basal site of octahedron containing Co, and ferromagnetic if oxygen vacancy is located at the apical site of octahedron containing Co.
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Keywords:
- dilute magnetic semiconductor /
- oxygen vacancy /
- double-exchange
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[24] Kennedy R J, Stampe P A, Hu E H, Xiong P, Molnar S V, Xin Y 2004 Appl. Phys. Lett. 84 2832
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[1] Ohno H 1998 Science 281 951
[2] Park Y D, Hanbichi A T, Erwin S C, Hellberg C S, Sullivan J M, Mattson J E, Ambrose T F, Wilson A, Spanos G, Jonker B T 2002 Science 295 651
[3] Lin Q B, Li R Q, Zeng Y Z, Zhu Z Z 2006 Acta Phys. Sin. 55 873 (in Chinese) [林秋宝, 李仁全, 曾永志, 朱梓忠 2006 55 873]
[4] Coey J M D 2006 Curr. Opin. Solid State Mater. Sci. 10 83
[5] Matsumoto Y, Murakami M, Shono T, Hasegawa T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S, Koinuma H 2001 Science 291 854
[6] Balcells L, Frontera C, Sandiumenge F, Roig A, Mart′?nez B 2006 Appl. Phys. Lett. 89, 122501
[7] Wang Z J, Tang J K, Zhang H G, Golub V, Spinu L, Tung L D 2004 J. Appl. Phys. 95 7381
[8] Park W K, Ortega-Hertogs R J, Moodera J S, Punnoose A, Seehra M S 2002 J. Appl. Phys. 91 8093
[9] Manivannan A, Glaspell G, Dutta P, Seehra M S 2005 J. Appl. Phys. 97 10D325
[10] Kim D H, Yang J S, Kim Y S, Kim D W, Noh T W, Bu S D, Kim Y W, Park Y D, Pearton S J, Jo Y, Park J G 2003 Appl. Phys. Lett. 83 4574
[11] Kang S H, Quynh H N T, Yoon S G, Kim E T, Lee Z, Radmilovic V 2007 Appl. Phys. Lett. 90 102504
[12] Shutthanandan V, Thevuthasan S, Heald S M, Droubay T, Engelhard M H, Kaspar T C, McCready D E, Saraf L, Chambers S A, Mun B S, Hamdan N, Nachimuthu P, Taylor B, Sears R P, Sinkovic B 2004 Appl. Phys. Lett. 84 4466
[13] Song H Q, Chen Y X, Ren M J, Ji G 2005 Acta Phys. Sin. 54 369 (in Chinese) [宋红强, 陈延学, 任妙娟, 季刚 2003 54 369 ]
[14] Li G K, Zhang X Q, Wu H Y, Huang W G, Jin J L, Sun Y, Cheng Z H 2009 Chin. Phys. B 18 3551
[15] Chen J, Rulis P, Ouyang L, Satpathy S, Ching W Y 2006 Phys. Rev. B 74 235207
[16] Weng H M, Yang X P, Dong J M, Mizuseki H, Kawasaki M, Kawazoe Y 2004 Phys. Rev. B 69 125219
[17] Yan W S, Sun Z H, Pan Z Y, Liu Q H, Yao T, Wu Z Y, Song C, Zeng F, Xie Y N, Hu T D, Wei S Q 2009 Appl. Phys. Lett. 94 042508
[18] Mamiya K, Koide T, Fujimori A, Tokano H, Manaka H, Tanaka A, Toyosaki H, Fukumura T, Kawasaki M 2006 Appl. Phys. Lett. 89 062506
[19] Murakami M, Matsumoto Y, Hasegawa T, Ahmet P, Nakajima K, Chikyow T, Ofuchi H, Nakai I, Koinuma H 2004 J. Appl. Phys. 95 5330
[20] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[21] Blöchl P E 1994 Phys. Rev. B 50 17953
[22] Hill R J, Howard C J 1987 J. Appl. Cryst. 20 467
[23] Sato K, Bergqvist L, Kudrnovsk′y J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Katayama-Yoshida H, Dinh V A, Fukushima T, Kizaki H, Zeller R 2010 Rev. Mod. Phys. 82 1633
[24] Kennedy R J, Stampe P A, Hu E H, Xiong P, Molnar S V, Xin Y 2004 Appl. Phys. Lett. 84 2832
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