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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.
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关键词:
- Mn掺杂LiZnAs /
- 电子结构 /
- 光学性质 /
- 第一性原理
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[24] Kuriyama K, Kato T, Kawada K 1994 Phys. Rev. B 49 11452
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[26] Vanderbilt D 1990 Phys. Rev. B 41 7892
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[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
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[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]
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[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]
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