搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

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

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
PDF
导出引用
  • 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.
    [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

  • [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

  • 引用本文:
    Citation:
计量
  • 文章访问数:  3067
  • PDF下载量:  530
  • 被引次数: 0
出版历程
  • 收稿日期:  2011-02-21
  • 修回日期:  2011-07-28
  • 刊出日期:  2011-06-05

N掺杂钛酸盐的电子结构和磁性研究

  • 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

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.

English Abstract

参考文献 (51)

目录

    /

    返回文章
    返回