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Spinel ferrite is one of the very important magnetic materials, having the unique physical properties, chemical properties, magnetic properties, and electronic properties. CoFe2O4 is widely used due to their good electromagnetic properties. We have studied the electronic structure and magnetic properties of CoRE0.125Fe1.875O4 (RE = Nd, Eu, Gd)by first-principles plane-wave pseudopotential method based on density functional theory (DFT), combined with the generalized gradient approximation (GGA + U) in this paper. Results show that the lattice constants of the compunds CoFe1.875RE0.125O4 (RE=Nd, Eu and Gd) will decrease due to the decreasing ionic radius of RE as the atomic number increases. Their magnetic properties depend on the unpaired 4f electrons of RE3+ ions, and the net magnetic moment of CoFe2O4 will increase with Eu and Gd doping, mainly because there are more unpaired 4f electrons in Eu3+ and Gd3+. Thus the doping of Eu3+ and Gd3+ may have a greater impact on the magnetic properties of cobalt ferrite. The contribution from the doping of Nd is not remarkable on the magnetic properties, since the Nd3 + ion, having a larger ionic radius, could distort the crystal structure of CoFe2O4.
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Keywords:
- spinel cobalt ferrite /
- first-principles /
- electronic structure /
- magnetic properties
[1] Niizeki T, Utsumi Y, Aoyama R, Yanagihara H, Inoue J, Yamasaki Y, Koike H N, Kita E 2013 Appl. Phys. Lett. 103 162407
[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] Murugesan C, Perumal M, Chandrasekaran G 2014 Physica B 44 853
[4] Shang Z F, Qi W H, Ji D H, Xu J, Tang G D, Zhang Xiao Y, Li Z Z, Lang L 2014 Chin. Phys. B 23 107503
[5] Li G M, Wang L C, Xu Y 2014 Chin. Phys. B 23 088105
[6] EI Hachimi A G, Zaari H, Benyoussef A, EI Yadari M, EI Kenz A 2014 J. Rare Earth 32 715
[7] He J Q, Wang Y, Yan M F, Pan Z Y, Guo L X 2013 Chin. Phys. B 22 027102
[8] Nikumbh A K Pawar R A, Nighot D V, Gugale G S, Sangale M D, Khanvilkar M B, Nagawade A V 2014 J. Magn. Magn. Mater. 355 201
[9] Zhao L J, Yang H, Zhao X P, Yu L X, Cui Y M, Feng S H 2006 Mater. Lett. 60 1
[10] Ben Tahar L, Artus M, Ammar S, Smiri L S, Herbst F, Vaulay M J, Richard V, Grenéche J M, Villain F, Fiévet F 2008 J. Magn. Magn. Mater. 320 3242
[11] Panda R N, Shih J C, Chin T S 2003 J. Magn. Magn. Mater. 257 79
[12] Ben Tahar L, Smiri L S, Artus M, Joudrier A-L, Herbst F, Vaulay M J, Ammar S, Fiévet F 2007 Mater. Res. Bull. 42 1888
[13] Peng J H, Hojamberdiev M, Xu Y H, Cao B W, Wang J, Wu H 2011 J. Magn. Magn. Mater. 323 133
[14] Cheng F X, Jia J T, Xu Z G 1999 J. Appl. Phys. 86 2727
[15] 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
[16] 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
[17] Huang Y L, Hou Y H Zhao Y J, Liu Z W, Zeng D C Ma S C 2013 Acta Phys. Sin. 62 167502 (in Chinese) [黄有林, 侯育花, 赵宇军, 刘仲武, 曾德长, 马胜灿 2013 62 167502]
[18] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[19] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[20] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] Blöchl P E 1994 Phys. Rev. B 50 17953
[22] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[23] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[24] Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223
[25] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter. 9 767
[26] Shannon R D 1976 Acta Cryst. A 32 751
[27] Pileni M P 2001 Adv. Funct. Mater. 11 323
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[1] Niizeki T, Utsumi Y, Aoyama R, Yanagihara H, Inoue J, Yamasaki Y, Koike H N, Kita E 2013 Appl. Phys. Lett. 103 162407
[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] Murugesan C, Perumal M, Chandrasekaran G 2014 Physica B 44 853
[4] Shang Z F, Qi W H, Ji D H, Xu J, Tang G D, Zhang Xiao Y, Li Z Z, Lang L 2014 Chin. Phys. B 23 107503
[5] Li G M, Wang L C, Xu Y 2014 Chin. Phys. B 23 088105
[6] EI Hachimi A G, Zaari H, Benyoussef A, EI Yadari M, EI Kenz A 2014 J. Rare Earth 32 715
[7] He J Q, Wang Y, Yan M F, Pan Z Y, Guo L X 2013 Chin. Phys. B 22 027102
[8] Nikumbh A K Pawar R A, Nighot D V, Gugale G S, Sangale M D, Khanvilkar M B, Nagawade A V 2014 J. Magn. Magn. Mater. 355 201
[9] Zhao L J, Yang H, Zhao X P, Yu L X, Cui Y M, Feng S H 2006 Mater. Lett. 60 1
[10] Ben Tahar L, Artus M, Ammar S, Smiri L S, Herbst F, Vaulay M J, Richard V, Grenéche J M, Villain F, Fiévet F 2008 J. Magn. Magn. Mater. 320 3242
[11] Panda R N, Shih J C, Chin T S 2003 J. Magn. Magn. Mater. 257 79
[12] Ben Tahar L, Smiri L S, Artus M, Joudrier A-L, Herbst F, Vaulay M J, Ammar S, Fiévet F 2007 Mater. Res. Bull. 42 1888
[13] Peng J H, Hojamberdiev M, Xu Y H, Cao B W, Wang J, Wu H 2011 J. Magn. Magn. Mater. 323 133
[14] Cheng F X, Jia J T, Xu Z G 1999 J. Appl. Phys. 86 2727
[15] 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
[16] 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
[17] Huang Y L, Hou Y H Zhao Y J, Liu Z W, Zeng D C Ma S C 2013 Acta Phys. Sin. 62 167502 (in Chinese) [黄有林, 侯育花, 赵宇军, 刘仲武, 曾德长, 马胜灿 2013 62 167502]
[18] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[19] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[20] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] Blöchl P E 1994 Phys. Rev. B 50 17953
[22] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[23] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[24] Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223
[25] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter. 9 767
[26] Shannon R D 1976 Acta Cryst. A 32 751
[27] Pileni M P 2001 Adv. Funct. Mater. 11 323
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