N掺杂钛酸盐的电子结构和磁性研究

谭兴毅; 陈长乐; 金克新; 陈鹏

doi:10.7498/aps.60.127102

摘要

基于密度泛函理论,从头计算了N掺杂立方结构钛酸盐的电子结构和磁学性质.结果表明,N掺杂钛酸盐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N掺杂钛酸盐的基态具有铁磁性.从态密度和自旋密度分析可知,其磁性源于掺杂的N 2p电子和价带顶O 2p电子间的p-p耦合作用.

关键词:

钛酸盐 /
电子结构 /
磁学性质

Based on the density functional theory, the electronic properties of N-doped titanates are investigated. It is found that the titanate doped by a nonmagnetic 2p light element N is ferromagnetic. The local magnetic moment is localized mainly on doped N atoms. Our results indicate that the N-doped titanates may be potential candidates for dilute magnetic semiconducting materials and multiferric materials.

Keywords:

作者及机构信息

1.
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

Authors and contacts

1.
Key Laboratory of Condensed Matter Structures and Properties of Shaanxi Province, Northwestern Polytechnical University, Xi’an 710129, China

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施引文献

[1]	Venkatesan M, Fitzgerald C B, Coey J M D 2004 Nature 430 630
[2]	Hong N H, Sakai J, Poirot N, Briz V 2006 Phys. Rev. B 73 132404
[3]
[4]	Yang K, Dai Y, Huang B, Feng Y P 2010 Phys. Rev. B 81 033202
[5]
[6]	Hong N H, Sakai J, Poirot N, Briz V 2007 J. Phys.: Condens. Matter 19 036219
[7]
[8]
[9]	Liu G D, Ji S L, Yin L L, Fei G T, Ye C H 2010 J. Phys.: Condens. Matter 22 046002
[10]	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
[11]
[12]
[13]	Hong N H, Poirot N, Sakai J 2008 Phys. Rev. B 77 033205
[14]
[15]	Osorio-Guilln J, Lany S, Barabash S V, Zunger A 2006 Phys. Rev. Lett. 96 107203
[16]
[17]	Kenmochi K, Seike M, Sato K, Yanase A, Yoshida H K 2004 Jpn. J. Appl. Phys. 43 L934
[18]	Elfimov I S, Rusydi A, Csiszar S I, Hu Z, Hsieh H H, Liu H J, Chen C T, Liang R, Sawatzky G A 2007 Phys. Rev. Lett. 98 137202
[19]
[20]
[21]	Droghetti A, Sanvito S 2009 Appl. Phys. Lett. 94 252505
[22]
[23]	Cao D, Cai M Q, Zhang Y, Hu W Y 2009 Phys. Chem. Chem. Phys. 11 10934
[24]
[25]	Shein I R, Ivanovskii A L 2007 Phys. Rev. A 371 155
[26]
[27]	Liu C M, Xiang X, Zu X T 2009 Chin. J. Phys. 47 893
[28]
[29]	Guo J Y, Zheng G, He K H, Chen J Z 2008 Acta Phys. Sin. 57 3740 (in Chinese) [郭建云、郑广、何开华、陈敬中 2008 物理学报 57 3740]
[30]	Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 450 (in Chinese) [邢海英、范广涵、章勇、赵德刚 2009 物理学报 58 450]
[31]
[32]	Peng L P, Xu L, Yin J W 2007 Acta Phys. Sin. 56 1585 (in Chinese) [彭丽萍、徐凌、尹建武 2007 物理学报 56 1585]
[33]
[34]	Yu F, Wang P J, Zhang C W 2010 Acta Phys. Sin. 59 7285 (in Chinese) [于峰、王培吉、张昌文 2010 物理学报 59 7285]
[35]
[36]
[37]	Barth T 1925 Norsk Geol. Tidsskr. 8 201
[38]
[39]	Meyer G M, Nelmes R J, Hutton J 1978 Ferroelectrics 21 461
[40]
[41]	Miyake S, Ueda R 1947 J. Phys. Soc. Jpn. 2 93
[42]	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
[43]
[44]
[45]	Marozau I, Shkabko A, Dbeli M, Lippert T, Logvinovich D, Mallepell M, Schneider C, Weidenkaff A, Wokaun A 2009 Materials 2 1388
[46]
[47]	Ueda K, Yanagi H, Hosono H, Kawazoe H 1997 Phys. Rev. B 56 12998
[48]
[49]	Cardona M 1965 Phys. Rev. A 140 651
[50]
[51]	Casella R C, Keller S P 1959 Phys. Rev. 116 1463

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