稀土掺杂对钴铁氧体电子结构和磁性能影响的理论研究

侯育花; 黄有林; 刘仲武; 曾德长

doi:10.7498/aps.64.037501

摘要

尖晶石型铁氧体是十分重要的磁性材料之一, 具有独特的物理性质、化学特性、磁学特性和电子特性. 其中尖晶石型钴铁氧体具有较好的电磁性质而被广泛应用. 本文基于密度泛函理论(DFT) 的第一性原理平面波赝势法, 结合广义梯度近似(GGA+U), 研究了CoRE0.125Fe1.875O4 (RE = Nd, Eu, Gd)体系的电子结构和磁性能. 结果表明随着稀土元素从Nd到Gd掺杂体系晶胞的晶格常数呈递减趋势. 磁性能依赖于稀土离子(RE3+)4f轨道未配对的电子数, 掺杂Eu和Gd能够提高钴铁氧体体系的磁矩, 主要因为它们3+价态离子具有较多未配对的4f电子, 因而对磁性能的影响较大. 然而Nd 的掺杂对体系磁性能的影响很小, 这是由于它的离子半径较大, 导致晶格发生畸变.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
南昌航空大学材料科学与工程学院, 南昌 330063;

2.
华南理工大学材料科学与工程学院, 广州 510641

基金项目: 国家自然科学基金(批准号: 11304146, 51401103)和江西省教育厅基金(批准号: GJJ13484)资助的课题.

Authors and contacts

1.
School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063, China;

2.
School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304146, 51401103), and the Department of Education Foundation of Jiangxi Province, China (Grant No. GJJ13484).

参考文献

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[3]	Murugesan C, Perumal M, Chandrasekaran G 2014 Physica B 44 853
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[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 物理学报 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

施引文献

[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 物理学报 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 物理学报 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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