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

引用本文:
Citation:

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

First-priciples study on Mn-doped LiZnAs, a new diluted magnetic semiconductor

Wang Ai-Ling, Wu Zhi-Min, Wang Cong, Hu Ai-Yuan, Zhao Ruo-Yu
PDF
导出引用
  • 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.
    The electronic structures, half-metallic and optical properties, as well as formation energy of pure LiZnAs, Mn-doped LiZnAs and Mn-doped LiZnAs with excess and deficient of Li are geometrically optimized and calculated by using the first principle density functional theory based on the full potential linearized augumented plane wave method. Results show that in the systems of Li(Zn0.875Mn0.125)As, Li1.1(Zn0.875Mn0.125) As and Li0.9(Zn0.875Mn0.125)As a 100% spin injectors is revealed, and the materials exhibit half metallic. The half metallic materials with excess and deficient of Li are more stable than Mn-doped LiZnAs. Excess of Li could improve the Curie temperature and conductivity of the material, and cause the formation energy of the system decrease. So the separation of spin and charge injection mechanisms may be achieved in LiZnAs semiconductor, and the magnetic and electrical properties of diluted magnetic semiconductor may be regulated respectively by Mn doping and Li stoichiometry. In addition, the dielectric function and the complex refractive index function in the low-energy region are found to be influenced by the stoichiometry of Li.
    • 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.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61201119), the Key Project of Chinese Ministry Education, China (Grant No. 211152), the Basic Research Foundation of Chongqing Education Committee of China (Grant No. KJ110634), and the Foundation for the Creative Research Groups of Chongqing Higher Education of China (Grant No. 201013).
    [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]

  • [1] 李发云, 杨志雄, 程雪, 甄丽营, 欧阳方平. 单层缺陷碲烯电子结构与光学性质的第一性原理研究. 物理学报, 2021, 70(16): 166301. doi: 10.7498/aps.70.20210271
    [2] 潘凤春, 林雪玲, 曹志杰, 李小伏. Fe, Co, Ni掺杂GaSb的电子结构和光学性质. 物理学报, 2019, 68(18): 184202. doi: 10.7498/aps.68.20190290
    [3] 徐大庆, 赵子涵, 李培咸, 王超, 张岩, 刘树林, 童军. 不同价态Mn掺杂InN电子结构、磁学和光学性质的第一性原理研究. 物理学报, 2018, 67(8): 087501. doi: 10.7498/aps.67.20172504
    [4] 程丽, 王德兴, 张杨, 苏丽萍, 陈淑妍, 王晓峰, 孙鹏, 易重桂. Cu,O共掺杂AlN晶体电子结构与光学性质研究. 物理学报, 2018, 67(4): 047101. doi: 10.7498/aps.67.20172096
    [5] 赵佰强, 张耘, 邱晓燕, 王学维. Cu,Fe掺杂LiNbO3晶体电子结构和光学性质的第一性原理研究. 物理学报, 2016, 65(1): 014212. doi: 10.7498/aps.65.014212
    [6] 潘凤春, 林雪玲, 陈焕铭. C掺杂金红石相TiO2的电子结构和光学性质的第一性原理研究. 物理学报, 2015, 64(22): 224218. doi: 10.7498/aps.64.224218
    [7] 骆最芬, 岑伟富, 范梦慧, 汤家俊, 赵宇军. BiTiO3电子结构及光学性质的第一性原理研究. 物理学报, 2015, 64(14): 147102. doi: 10.7498/aps.64.147102
    [8] 谢知, 程文旦. TiO2纳米管电子结构和光学性质的第一性原理研究. 物理学报, 2014, 63(24): 243102. doi: 10.7498/aps.63.243102
    [9] 程旭东, 吴海信, 唐小路, 王振友, 肖瑞春, 黄昌保, 倪友保. Na2Ge2Se5电子结构和光学性质的第一性原理研究. 物理学报, 2014, 63(18): 184208. doi: 10.7498/aps.63.184208
    [10] 余志强, 张昌华, 郎建勋. P掺杂硅纳米管电子结构与光学性质的研究. 物理学报, 2014, 63(6): 067102. doi: 10.7498/aps.63.067102
    [11] 何静芳, 郑树凯, 周鹏力, 史茹倩, 闫小兵. Cu-Co共掺杂ZnO光电性质的第一性原理计算. 物理学报, 2014, 63(4): 046301. doi: 10.7498/aps.63.046301
    [12] 程和平, 但加坤, 黄智蒙, 彭辉, 陈光华. 黑索金电子结构和光学性质的第一性原理研究. 物理学报, 2013, 62(16): 163102. doi: 10.7498/aps.62.163102
    [13] 杨春燕, 张蓉, 张利民, 可祥伟. 0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算. 物理学报, 2012, 61(7): 077702. doi: 10.7498/aps.61.077702
    [14] 宋庆功, 刘立伟, 赵辉, 严慧羽, 杜全国. YFeO3的电子结构和光学性质的第一性原理研究. 物理学报, 2012, 61(10): 107102. doi: 10.7498/aps.61.107102
    [15] 王寅, 冯庆, 王渭华, 岳远霞. 碳-锌共掺杂锐钛矿相TiO2 电子结构与光学性质的第一性原理研究. 物理学报, 2012, 61(19): 193102. doi: 10.7498/aps.61.193102
    [16] 梁伟华, 丁学成, 褚立志, 邓泽超, 郭建新, 吴转花, 王英龙. 镍掺杂硅纳米线电子结构和光学性质的第一性原理研究. 物理学报, 2010, 59(11): 8071-8077. doi: 10.7498/aps.59.8071
    [17] 郭建云, 郑 广, 何开华, 陈敬中. Al,Mg掺杂GaN电子结构及光学性质的第一性原理研究. 物理学报, 2008, 57(6): 3740-3746. doi: 10.7498/aps.57.3740
    [18] 邢海英, 范广涵, 赵德刚, 何 苗, 章 勇, 周天明. Mn掺杂GaN电子结构和光学性质研究. 物理学报, 2008, 57(10): 6513-6519. doi: 10.7498/aps.57.6513
    [19] 毕艳军, 郭志友, 孙慧卿, 林 竹, 董玉成. Co和Mn共掺杂ZnO电子结构和光学性质的第一性原理研究. 物理学报, 2008, 57(12): 7800-7805. doi: 10.7498/aps.57.7800
    [20] 段满益, 徐 明, 周海平, 沈益斌, 陈青云, 丁迎春, 祝文军. 过渡金属与氮共掺杂ZnO电子结构和光学性质的第一性原理研究. 物理学报, 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359
计量
  • 文章访问数:  6245
  • PDF下载量:  888
  • 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

/

返回文章
返回