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

新型稀磁半导体Mn掺杂LiZnAs的第一性原理研究

王爱玲 毋志民 王聪 胡爱元 赵若禺

新型稀磁半导体Mn掺杂LiZnAs的第一性原理研究

王爱玲, 毋志民, 王聪, 胡爱元, 赵若禺
PDF
导出引用
导出核心图
  • 采用基于密度泛函理论的第一性原理平面波超软赝势方法, 对纯LiZnAs, Mn掺杂的LiZnAs, Li过量和不足下Mn掺杂的LiZnAs体系进行几何结构优化, 计算并对比分析了体系的电子结构、半金属性、光学性质及形成能.结果表明新型稀磁半导体Li (Zn0.875Mn0.125) As, Li1.1 (Zn0.875Mn0.125) As和Li0.9 (Zn0.875Mn0.125) As均表现为100%自旋注入, 材料均具有半金属性, Li过量和不足下体系的半金属性明显增强. Li过量可以提高体系的居里温度, 改善材料的导电性, 使体系的形成能降低. 说明LiZnAs半导体可以实现自旋和电荷注入机理的分离, 磁性和电性可以分别通过Mn的掺入和Li的含量进行调控. 进一步对比分析光学性质发现, 低能区的介电函数虚部和复折射率函数明显受到Li的化学计量数的影响.
    • 基金项目: 国家自然科学基金(批准号: 612011119);教育部科学技术重点项目(批准号: 211152);重庆市教委科技项目(批准号: KJ110634)和重庆市高校创新团队项目(批准号: 201013)资助的课题.
    [1]

    Ohno H 1998 Science 281 951

    [2]

    Zutic I, Fabian J, Das Sarma S 2004 Rev. Mod. Phys. 76 323

    [3]

    Dietl T 2010 Nature Mater. 9 965

    [4]

    Marques M, Ferreira L G, Teles L K, Scolfaro L M R, Furthmller J, Bechstedt F 2006 Phys. Rev. B 73 224409

    [5]

    Liu C, Yun F, Morkoc H 2005 Journal of Materials Science: Materials in electronics 16 555

    [6]

    Sasaki T, Sonoda S, Yamamoto Y, Suga K, Shimizu S, Kindo K, Hori H 2002 J. Appl. Phys. 91 7911

    [7]

    Sato K, Bergqvist L, Kudrnovsky J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Katayama-Yoshida H, Dinh V A, Fukushima T, Kizaki H, Zeller R 2010 Rev. Mod. Phys. 82 1633

    [8]

    Potashnik S J, Ku K C, Chun S H, Berry J J, Samarth N, Schiffer P 2001 Appl. Phys. Lett. 79 1495

    [9]

    Mašek J, Kudrnovský J, Máca F, Gallagher B L, Campion R P, Gregory D H, Jungwirth T 2007 Phys. Rev. Lett. 98 067202

    [10]

    Deng Z, Jin C Q, Liu Q Q, Wang X C, Zhu J L, Feng S M, Chen L C, Yu R C, Arguello C, Goko T, Ning F L, Zhang J S, Wang Y Y, Aczel A A, Munsie T, Williams T J, Luke G M, Kakeshita T, Uchida S, Higemoto W, Ito T U, Gu Bo, Maekawa S, Morris G D, Uemura Y J 2011 Nature Communications 2 422

    [11]

    Wang X C, Liu Q Q, Lv Y X, Gao W B, Yang L X, Yu R C, Li F Y, Jin C Q 2008 Solid State Communications 148 538

    [12]

    Chu C W, Chen F, Gooch M, Guloyd A M, Lorenza B, Lvd B, Sasmala K, Tangd Z J, Tappd J H, Xuea Y Y 2009 Physica C 469 326

    [13]

    Pitcher M J, Parker D R, Adamson P, Herkelrath S J C, Boothroyd A T, Ibberson R M, Brunelli M, Clarke S J 2008 Chem. Commun. 45 5918

    [14]

    Jungwirth T, Novák V, Martí X, Cukr M, Máca F, Shick A B, Mašek J, Horodyská P, Němec P, Holý V, Zemek J, Kužel P, Němec I, Gallagher B L, Campion R P, Foxon C T, Wunderlich J 2011 Phys. Rev. B 83 035321

    [15]

    Wijnheijmer A P, Martí X, Holý V, Cukr M, Novák V, Jungwirth T, Koenraad P M 2012 Appl. Phys. Lett. 100 112107

    [16]

    Sato K, Fujimoto S, Fujii H, Fukushima T, Katayama-Yoshida H 2012 Physica B: Condensed Matter 407 2950

    [17]

    Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592]

    [18]

    Xing H Y, Fan G H, Zhao D G, He M, Zhang Y, Zhou T M 2008 Acta Phys. Sin. 57 6513 (in Chinese) [邢海英, 范广涵, 赵德刚, 何苗, 章勇, 周天明 2008 物理学报 57 6513]

    [19]

    Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 0450 (in Chinese) [邢海英, 范广涵, 章勇, 赵德刚 2009 物理学报 58 0450]

    [20]

    Zhang X Y, Chen Z W, Qi Y P, Feng Y, Zhao L, Qi L, Ma M Z, Liu R P, Wang W K 2007 Chin. Phys. Lett. 24 1032

    [21]

    Wood D M, Zunger A, Groot R de 1985 Phys. Rev. B 31 2570

    [22]

    Kuriyama K, Nakamura F 1987 Phys. Rev. B 36 4439

    [23]

    Wei S H, Zunger A 1986 Phys. Rev. Lett. 56 528

    [24]

    Kuriyama K, Kato T, Kawada K 1994 Phys. Rev. B 49 11452

    [25]

    Gonze X, Amadon B, Anglade P M, Beuken J M, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Côté M, Deutsch T, Genovese L, Ghosez Ph, Giantomassi M, Goedecker S, Hamann D R, Hermet P, Jollet F, Jomard G, Leroux S, Mancini M, Mazevet S, Oliveira M J T, Onida G, Pouillon Y, Rangel T, Rignanese G M, Sangalli D, Shaltaf R, Torrent M, Verstraete M J, Zerah G, Zwanziger J W 2009 Computer Phys. Comm. 180 2582

    [26]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [27]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [28]

    Shang G, Peacock P W, Robertson J 2004 Appl. Phys. Lett. 84 106

    [29]

    Dinh V A, Sato K, Katayama-Yoshida H 2004 J. Phys: Condens. Matter 16 S5705

    [30]

    Tong H Y, Gu M, Tang X F, Liang L, Yao M Zh 2000 Acta Phys. Sin. 49 1549 (in Chinese) [童宏勇, 顾牡, 汤学峰, 梁玲, 姚明珍 2000 物理学报 49 1549]

    [31]

    Shen X C 1992 Semiconductor Spectra and Optical Properties 76 (The Second Edition) (Beijing: Science Press) [沈学础 1992 半导体光谱和光学性质 (第2版) (北京: 科学出版社) 第76页]

  • [1]

    Ohno H 1998 Science 281 951

    [2]

    Zutic I, Fabian J, Das Sarma S 2004 Rev. Mod. Phys. 76 323

    [3]

    Dietl T 2010 Nature Mater. 9 965

    [4]

    Marques M, Ferreira L G, Teles L K, Scolfaro L M R, Furthmller J, Bechstedt F 2006 Phys. Rev. B 73 224409

    [5]

    Liu C, Yun F, Morkoc H 2005 Journal of Materials Science: Materials in electronics 16 555

    [6]

    Sasaki T, Sonoda S, Yamamoto Y, Suga K, Shimizu S, Kindo K, Hori H 2002 J. Appl. Phys. 91 7911

    [7]

    Sato K, Bergqvist L, Kudrnovsky J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Katayama-Yoshida H, Dinh V A, Fukushima T, Kizaki H, Zeller R 2010 Rev. Mod. Phys. 82 1633

    [8]

    Potashnik S J, Ku K C, Chun S H, Berry J J, Samarth N, Schiffer P 2001 Appl. Phys. Lett. 79 1495

    [9]

    Mašek J, Kudrnovský J, Máca F, Gallagher B L, Campion R P, Gregory D H, Jungwirth T 2007 Phys. Rev. Lett. 98 067202

    [10]

    Deng Z, Jin C Q, Liu Q Q, Wang X C, Zhu J L, Feng S M, Chen L C, Yu R C, Arguello C, Goko T, Ning F L, Zhang J S, Wang Y Y, Aczel A A, Munsie T, Williams T J, Luke G M, Kakeshita T, Uchida S, Higemoto W, Ito T U, Gu Bo, Maekawa S, Morris G D, Uemura Y J 2011 Nature Communications 2 422

    [11]

    Wang X C, Liu Q Q, Lv Y X, Gao W B, Yang L X, Yu R C, Li F Y, Jin C Q 2008 Solid State Communications 148 538

    [12]

    Chu C W, Chen F, Gooch M, Guloyd A M, Lorenza B, Lvd B, Sasmala K, Tangd Z J, Tappd J H, Xuea Y Y 2009 Physica C 469 326

    [13]

    Pitcher M J, Parker D R, Adamson P, Herkelrath S J C, Boothroyd A T, Ibberson R M, Brunelli M, Clarke S J 2008 Chem. Commun. 45 5918

    [14]

    Jungwirth T, Novák V, Martí X, Cukr M, Máca F, Shick A B, Mašek J, Horodyská P, Němec P, Holý V, Zemek J, Kužel P, Němec I, Gallagher B L, Campion R P, Foxon C T, Wunderlich J 2011 Phys. Rev. B 83 035321

    [15]

    Wijnheijmer A P, Martí X, Holý V, Cukr M, Novák V, Jungwirth T, Koenraad P M 2012 Appl. Phys. Lett. 100 112107

    [16]

    Sato K, Fujimoto S, Fujii H, Fukushima T, Katayama-Yoshida H 2012 Physica B: Condensed Matter 407 2950

    [17]

    Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592]

    [18]

    Xing H Y, Fan G H, Zhao D G, He M, Zhang Y, Zhou T M 2008 Acta Phys. Sin. 57 6513 (in Chinese) [邢海英, 范广涵, 赵德刚, 何苗, 章勇, 周天明 2008 物理学报 57 6513]

    [19]

    Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 0450 (in Chinese) [邢海英, 范广涵, 章勇, 赵德刚 2009 物理学报 58 0450]

    [20]

    Zhang X Y, Chen Z W, Qi Y P, Feng Y, Zhao L, Qi L, Ma M Z, Liu R P, Wang W K 2007 Chin. Phys. Lett. 24 1032

    [21]

    Wood D M, Zunger A, Groot R de 1985 Phys. Rev. B 31 2570

    [22]

    Kuriyama K, Nakamura F 1987 Phys. Rev. B 36 4439

    [23]

    Wei S H, Zunger A 1986 Phys. Rev. Lett. 56 528

    [24]

    Kuriyama K, Kato T, Kawada K 1994 Phys. Rev. B 49 11452

    [25]

    Gonze X, Amadon B, Anglade P M, Beuken J M, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Côté M, Deutsch T, Genovese L, Ghosez Ph, Giantomassi M, Goedecker S, Hamann D R, Hermet P, Jollet F, Jomard G, Leroux S, Mancini M, Mazevet S, Oliveira M J T, Onida G, Pouillon Y, Rangel T, Rignanese G M, Sangalli D, Shaltaf R, Torrent M, Verstraete M J, Zerah G, Zwanziger J W 2009 Computer Phys. Comm. 180 2582

    [26]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [27]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [28]

    Shang G, Peacock P W, Robertson J 2004 Appl. Phys. Lett. 84 106

    [29]

    Dinh V A, Sato K, Katayama-Yoshida H 2004 J. Phys: Condens. Matter 16 S5705

    [30]

    Tong H Y, Gu M, Tang X F, Liang L, Yao M Zh 2000 Acta Phys. Sin. 49 1549 (in Chinese) [童宏勇, 顾牡, 汤学峰, 梁玲, 姚明珍 2000 物理学报 49 1549]

    [31]

    Shen X C 1992 Semiconductor Spectra and Optical Properties 76 (The Second Edition) (Beijing: Science Press) [沈学础 1992 半导体光谱和光学性质 (第2版) (北京: 科学出版社) 第76页]

  • 引用本文:
    Citation:
计量
  • 文章访问数:  2054
  • PDF下载量:  858
  • 被引次数: 0
出版历程
  • 收稿日期:  2012-12-16
  • 修回日期:  2013-03-25
  • 刊出日期:  2013-07-05

新型稀磁半导体Mn掺杂LiZnAs的第一性原理研究

  • 1. 重庆师范大学物理与电子工程学院, 重庆 401331
    基金项目: 

    国家自然科学基金(批准号: 612011119)

    教育部科学技术重点项目(批准号: 211152)

    重庆市教委科技项目(批准号: KJ110634)和重庆市高校创新团队项目(批准号: 201013)资助的课题.

摘要: 采用基于密度泛函理论的第一性原理平面波超软赝势方法, 对纯LiZnAs, Mn掺杂的LiZnAs, Li过量和不足下Mn掺杂的LiZnAs体系进行几何结构优化, 计算并对比分析了体系的电子结构、半金属性、光学性质及形成能.结果表明新型稀磁半导体Li (Zn0.875Mn0.125) As, Li1.1 (Zn0.875Mn0.125) As和Li0.9 (Zn0.875Mn0.125) As均表现为100%自旋注入, 材料均具有半金属性, Li过量和不足下体系的半金属性明显增强. Li过量可以提高体系的居里温度, 改善材料的导电性, 使体系的形成能降低. 说明LiZnAs半导体可以实现自旋和电荷注入机理的分离, 磁性和电性可以分别通过Mn的掺入和Li的含量进行调控. 进一步对比分析光学性质发现, 低能区的介电函数虚部和复折射率函数明显受到Li的化学计量数的影响.

English Abstract

参考文献 (31)

目录

    /

    返回文章
    返回