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Spinel ferrites, such as CoFe2O4, can be used in various fields such as computer technology, aerospace, and medical biotechnology due to their good electromagnetic properties. Although, CoFe2O4 thin films have good application prospects in the magnetoelectric composites, the effects of strain on the electronic structure and magnetic properties of cobalt ferrite film have not been reported. Through the use of two-dimensional strain model closer to the epitaxial growth experiments, the films of Cobalt ferrite are simulated on various substrates with a realistic biaxial strain model by first-principles plane-wave pseudopotential method based on density functional theory, and combined with the generalized gradient approximation in the paper. And the structural stabilities, electronic structures and magnetic properties of CoFe2O4 films are studied. The results show that the inverse spinel is still energetically favored under strain, but the energy difference decreases, thus Fe3+ions in the tetrahedral sites and Co2+ ions in the octahedral sites are easier to exchange their positions. As the strain increases, the band gap of cobalt ferrite becomes narrower, and the magnetic moment of atom in the lattice changes, while the net magnetic moment changes little.
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Keywords:
- spinel cobalt ferrite /
- first-principles /
- electronic structure /
- magnetic properties
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[2] Wang J Z, Fang Q Q 2004 Acta Phys. Sin. 53 3186 (in Chinese) [汪金芝, 方庆清 2004 53 3186]
[3] Zhang Z J, Wang Z L, Chakoumakos B C, Yin J S 1998 J. Am. Chem. Soc. 120 1800
[4] Cedeño-Matte Y, Perales-Pérez O, Uwakweh O N C, Xin Y 2010 J. Appl. Phys. 107 09A741
[5] Chinnasamy C N, Jeyadevan B, Shinoda K, Tohji K, Djayaprawira D, Takahashi M, Joseyphus R J, Narayanasamy A 2003 Appl. Phys. Lett. 83 2862
[6] Giri A K, Kirkpatrick E M, Moongkhamklang P, Majetich S A, Harris V G 2002 Appl. Phys. Lett. 80 2341
[7] Zheng H, Wang J, Lofland S E, Ma Z, Mohaddes-Ardabili L, Zhao T, Salamanca-Riba L, Shinde S R, Ogale S B, Bai F, Viehland D, Jia Y, Schlom D G, Wuttig M, Roytburd A, Ramesh R 2004 Science 303 661
[8] Chopdekar R V, Suzuki Y 2006 Appl. Phys. Lett. 89 182506
[9] Zheng H, Straub F, Zhan Q, Yang P L, Hsieh W K, Zavaliche F, Chu Y H, Dahmen U, Ramesh R 2006 Adv. Mater. 18 2747
[10] Dwivedi G D, Tseng K F, Chan C L, Shahi P, Lourembam J, Chatterjee B, Ghosh A K, Yang H D, Chatterjee S 2010 Phys. Rev. B 82 134428
[11] Axelsson A K, Valant M, Fenner L, Wills A S, Alford N M 2009 Thin Solid Films 517 3742
[12] Gibart P, Robbins M, Kane A B 1974 J. Cryst. Growth 24-25 166
[13] Lisfi A, Williams C M 2003 J. Appl. Phys. 93 8143
[14] Huang W, Zhou L X, Zeng H Z, Wei X H, Zhu J, Zhang Y, Li Y R 2007 J. Cryst. Growth 300 426
[15] Liu X M, Fu S Y, Huang C J 2005 Mat. Sci. Eng. B 121 255
[16] Zhang L, Zhai J W, Mo W F, Yao X 2011 Solid State Sci. 13 321
[17] Ding J, Gong H, Melaka R, Wang S, Shi S, Chen Y J, Phuc N X 2001 J. Magn. Magn. Mater. 226-230 1382
[18] Guyot M, Lisfi A, Krishnan R, Porte M, Rougier P, Cagan V 1996 Appl. Surf. Sci. 96-98 802
[19] Chambers S A, Farrow R F C, Maat S, Toneyb M F, Folksb L, Catalanoc J G, Trainorc T P, Brown Jr C G E 2002 J. Magn. Magn. Mater. 246 124
[20] Suzuki Y, van Dover R B, Gyorgy E M, Phillips J M, Korenivski V, Werder D J, Chen C H H, Cava R J, Krajewski J J, Peck Jr W F, Do K B 1996 Appl. Phys. Lett. 68 714
[21] Zhang Y, Deng C Y, Ma J, Lin Y H, Nan C W 2008 Appl. Phys. Lett. 92 062911
[22] Xie S, Cheng J, Wessels B W, Dravid V P 2008 Appl. Phys. Lett. 93 181901
[23] Hou Y H, Zhao Y J, Liu Z W, Yu H Y, Zhong X C, Qiu W Q, Zeng D C, Wen L S 2010 J. Phys. D: Appl. Phys. 43 445003
[24] Hou Y H, Zhao Y J, Liu Z W, Yu H Y, Zhong X C, Qiu W Q, Zeng D C 2011 J. Appl. Phys. 109 07A502
[25] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[26] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[27] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[28] Blöchl P E 1994 Phys. Rev. B 50 17953
[29] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[30] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31] Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223
[32] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[33] Park J H, Lee J H, Kim M G, Jeong Y K, Oak M A, Jang H M, Choi H J, Scott J F 2010 Phys. Rev. B 81 134401
[34] Wu Z Y, Bao Z X, Cao L 2003 J. Appl. Phys. 93 9983
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[1] Nakagomi F, da Silva S W, Garg V K, Oliveira A C, Morais P C, Junior A F, Lima E C D 2007 J. Appl. Phys. 101 09M514
[2] Wang J Z, Fang Q Q 2004 Acta Phys. Sin. 53 3186 (in Chinese) [汪金芝, 方庆清 2004 53 3186]
[3] Zhang Z J, Wang Z L, Chakoumakos B C, Yin J S 1998 J. Am. Chem. Soc. 120 1800
[4] Cedeño-Matte Y, Perales-Pérez O, Uwakweh O N C, Xin Y 2010 J. Appl. Phys. 107 09A741
[5] Chinnasamy C N, Jeyadevan B, Shinoda K, Tohji K, Djayaprawira D, Takahashi M, Joseyphus R J, Narayanasamy A 2003 Appl. Phys. Lett. 83 2862
[6] Giri A K, Kirkpatrick E M, Moongkhamklang P, Majetich S A, Harris V G 2002 Appl. Phys. Lett. 80 2341
[7] Zheng H, Wang J, Lofland S E, Ma Z, Mohaddes-Ardabili L, Zhao T, Salamanca-Riba L, Shinde S R, Ogale S B, Bai F, Viehland D, Jia Y, Schlom D G, Wuttig M, Roytburd A, Ramesh R 2004 Science 303 661
[8] Chopdekar R V, Suzuki Y 2006 Appl. Phys. Lett. 89 182506
[9] Zheng H, Straub F, Zhan Q, Yang P L, Hsieh W K, Zavaliche F, Chu Y H, Dahmen U, Ramesh R 2006 Adv. Mater. 18 2747
[10] Dwivedi G D, Tseng K F, Chan C L, Shahi P, Lourembam J, Chatterjee B, Ghosh A K, Yang H D, Chatterjee S 2010 Phys. Rev. B 82 134428
[11] Axelsson A K, Valant M, Fenner L, Wills A S, Alford N M 2009 Thin Solid Films 517 3742
[12] Gibart P, Robbins M, Kane A B 1974 J. Cryst. Growth 24-25 166
[13] Lisfi A, Williams C M 2003 J. Appl. Phys. 93 8143
[14] Huang W, Zhou L X, Zeng H Z, Wei X H, Zhu J, Zhang Y, Li Y R 2007 J. Cryst. Growth 300 426
[15] Liu X M, Fu S Y, Huang C J 2005 Mat. Sci. Eng. B 121 255
[16] Zhang L, Zhai J W, Mo W F, Yao X 2011 Solid State Sci. 13 321
[17] Ding J, Gong H, Melaka R, Wang S, Shi S, Chen Y J, Phuc N X 2001 J. Magn. Magn. Mater. 226-230 1382
[18] Guyot M, Lisfi A, Krishnan R, Porte M, Rougier P, Cagan V 1996 Appl. Surf. Sci. 96-98 802
[19] Chambers S A, Farrow R F C, Maat S, Toneyb M F, Folksb L, Catalanoc J G, Trainorc T P, Brown Jr C G E 2002 J. Magn. Magn. Mater. 246 124
[20] Suzuki Y, van Dover R B, Gyorgy E M, Phillips J M, Korenivski V, Werder D J, Chen C H H, Cava R J, Krajewski J J, Peck Jr W F, Do K B 1996 Appl. Phys. Lett. 68 714
[21] Zhang Y, Deng C Y, Ma J, Lin Y H, Nan C W 2008 Appl. Phys. Lett. 92 062911
[22] Xie S, Cheng J, Wessels B W, Dravid V P 2008 Appl. Phys. Lett. 93 181901
[23] Hou Y H, Zhao Y J, Liu Z W, Yu H Y, Zhong X C, Qiu W Q, Zeng D C, Wen L S 2010 J. Phys. D: Appl. Phys. 43 445003
[24] Hou Y H, Zhao Y J, Liu Z W, Yu H Y, Zhong X C, Qiu W Q, Zeng D C 2011 J. Appl. Phys. 109 07A502
[25] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[26] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[27] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[28] Blöchl P E 1994 Phys. Rev. B 50 17953
[29] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[30] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31] Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223
[32] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[33] Park J H, Lee J H, Kim M G, Jeong Y K, Oak M A, Jang H M, Choi H J, Scott J F 2010 Phys. Rev. B 81 134401
[34] Wu Z Y, Bao Z X, Cao L 2003 J. Appl. Phys. 93 9983
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