碳掺杂BaTiO3的电子结构和磁性研究

谭兴毅; 陈长乐; 金克新; 高雁军

doi:10.7498/aps.61.247102

摘要

基于密度泛函理论, 从头计算了C间隙和替位氧掺杂立方结构BaTiO3的电子结构和磁学性质. 结果表明C掺杂BaTiO3在自旋极化状态下的总能量比自旋非极化状态下的总能量小, 说明C掺杂BaTiO3的基态具有铁磁性. 从态密度和自旋电子密度分布可知, C位于BaTiO3间隙的磁性机理和过渡金属掺杂半导体产生磁性的机理类似; C替位掺杂BaTiO3体系磁性源于未配对的C2p电子.

关键词:

Based on density functional theory calculations, the electronic structure and magnetic properties of C-doped BaTiO3 are investigated. It is found that the BaTiO3 doped by a nonmagnetic 2p light element (C) is ferromagnetic. The local magnetic moment is mainly localized on doped C atoms for Csub, while ferromagnetism in Cins comes from precipitation of magnetic ions Ti3+. Our results indicate that the proposed C-doped BaTiO3 is a potential candidate for dilute magnetic semiconductor material and multiferroics material.

Keywords:

作者及机构信息

1.
湖北民族学院理学院, 恩施 445000;

2.
西北工业大学凝聚态结构与性质陕西省重点实验室, 西安 710129

基金项目: 国家自然科学基金(批准号: 61078057, 51172183)、湖北民族学院博士人才基金、湖北民族学院博士科研启动基金资助的课题.

Authors and contacts

1.
School of Science, Hubei University for Nationalities, Enshi 445000, China;

2.
Shannxi Key Laboratory of Condensed Matter Structures and Properties, School of Science, Northwestern Polytechnical University, Xi'an 710129, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61078057, 51172183), and the Doctoral Foundation for Scientific Research of Hubei University for Nationalities.

参考文献

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[6]	Zhu M Y, Liu C, Bo W Q, Shu J W, Hu Y M, Jin H M, Wang S W, Li Y 2012 Acta Phys. Sin. 61 078106 (in Chinese) [朱明原, 刘聪, 薄伟强, 舒佳武, 胡也旻, 金红明, 王世伟, 李瑛 2012 物理学报 61 078106]
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[10]	Kenmochi K, Seike M, Sato K, Yanase A, Yoshida H K 2004 Jpn. J. Appl. Phys. 43 L934
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[15]	Yang K S, Dai Y, Huang B B 2012 Appl. Phys. Lett. 100 062409
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施引文献

[1]	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
[2]	Matsumoto Y, Murakami M, Shono T, Hasegawa T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S, Koinuma H 2001 Science 291 854
[3]	Yang K, Dai Y, Huang B, Feng Y P 2010 Phys. Rev. B 81 033202
[4]	Coey J M D, Venkatesan M, Fitzgerald C B 2005 Nat. Mater. 4 173
[5]	Sun Y, Sun Z H, Zhu S Y, Shi T F, Ye J, Pan Z Y, Liu W H, Wei S Q 2007 Acta Phys. Sin. 56 5471 (in Chinese) [孙玉, 孙治湖, 朱三元, 史同飞, 叶剑, 潘志云, 刘文汉, 韦世强 2007 物理学报 56 5471]
[6]	Zhu M Y, Liu C, Bo W Q, Shu J W, Hu Y M, Jin H M, Wang S W, Li Y 2012 Acta Phys. Sin. 61 078106 (in Chinese) [朱明原, 刘聪, 薄伟强, 舒佳武, 胡也旻, 金红明, 王世伟, 李瑛 2012 物理学报 61 078106]
[7]	Lin Z, Guo Z Y, Bi Y J, Dong Y C 2009 Acta Phys. Sin. 58 1917 (in Chinese) [林竹, 郭志友, 毕艳军, 董玉成 2009 物理学报 58 1917]
[8]	Bao N N, Fan H M, Ding J, Yi J B 2011 J. Appl. Phys. 109 07C302
[9]	Pan H, Yi J B, Shen L, Wu R Q, Yang J H, Liu J Y, Feng Y P, Ding J, Van L H, Yin J H 2007 Phys. Rev. Lett. 99 127201
[10]	Kenmochi K, Seike M, Sato K, Yanase A, Yoshida H K 2004 Jpn. J. Appl. Phys. 43 L934
[11]	Droghetti A, Sanvito S 2009 Appl. Phys. Lett. 94 252505
[12]	Liu C M, Xiang X, Zu X T 2009 Chinese J. Phys. 47 893
[13]	Tan X Y, Chen C L, Jin K X, Luo B C 2011 J. Alloys Compd. 509 L311
[14]	Tan X Y, Chen C L, Jin K X, Chen P 2011 Acta Phys. Sin. 60 127102 (in Chinese) [谭兴毅, 陈长乐, 金克新, 陈鹏 2011 物理学报 60 127102]
[15]	Yang K S, Dai Y, Huang B B 2012 Appl. Phys. Lett. 100 062409
[16]	Miyake S, Ueda R 1947 J. Phys. Soc. Jpn. 2 93
[17]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys: Condens. Matter 14 2717
[18]	Christensen A N 1955 J. Inst. Met. 83 481

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