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MnTe电子结构和磁性的第一性原理研究

王步升 刘永

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MnTe电子结构和磁性的第一性原理研究

王步升, 刘永

Electronic structure and magnetic properties of MnTe from first-principles calculations

Wang Bu-Sheng, Liu Yong
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  • 采用基于密度泛函理论的赝势投影缀加波方法, 对六种典型的二元晶体结构Rocksalt (RS), Cesiun-chloride (CC), Zinc-blende (ZB), Wurtzite (WZ), Iron-silicide (IS) 和Nickel-Arsenide (NA)的MnTe进行了计算研究. 通过比较六种结构的结合能, 确定了MnTe的基态结构是反铁磁的NA结构. 研究了这六种结构MnTe的电子结构、磁性, 并用Birch-Murnaghan状态方程拟合求得了各相结构的体弹性模量和相变压. 电子态密度表明, RS, CC和IS结构的MnTe为反铁磁导体, ZB, WZ和NA结构的MnTe均为反铁磁半导体.
    Based on density functional theory (DFT) together with the projector augmented wave (PAW) method, we systematically investigate the structural, magnetic and electronic properties of the chalcogenide MnTe in six competing structures: rocksalt (RS), cesiun-chloride (CC), zinc-blende (ZB), wurtzite (WZ), iron-silicide (IS) and nickel-arsenide (NA). The ground state of MnTe is completely determined. And the structural parameters, magnetic properties, bulk modulus, phase transition pressure, and the density of states are studied, too. The density of states shows that MnTe in RS, CC and IS structures are antiferromagnetic conductors, and MnTe in WZ, ZB and NA are antiferromagnetic semiconductors. These results provide us the possibility to apply them to the spintronics of antiferromagnetic systems.
      通信作者: 刘永, ycliu@ysu.edu.cn
    • 基金项目: 河北省教育厅自然科学研究重点项目(批准号: ZD2014015)和河北省自然科学基金(批准号: A2015203021)资助的课题.
      Corresponding author: Liu Yong, ycliu@ysu.edu.cn
    • Funds: Research supported by the Key Project of Education Department of Hebei Province, China(Grant No. ZD2014015), and the Natural Science Foundation of Hebei Province, China(Grant No. A2015203021).
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    Blchl P E 1994 Phys. Rev. B 50 17953

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    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

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    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

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    Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169

    [29]

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

    [30]

    Balzarotti A, Czyzyk M, Kisiel A, Motta N, Podgorny M, Zimnal-Starnawska M 1984 Phys. Rev. B 30 2295

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    Yoder-Short D R, Debska U, Furdyna J K 1985 J. Appl. Phys. 58 4056

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    Zhu L F, Liu B G 2009 Phys. Status Solidi B 246 1094

    [33]

    Gonzalez S N, Przezdziecka E, Dynowska E, Boguslawski P, Kossut J 2004 Acta Phys. Pol. A 106 233

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    Sato H, Taniguchi M, Mimura K, Senba S, Namatame H, Ueda Y 2000 Phys. Rev. B 61 10622

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    Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. : Condens. Mat. 9 767

  • [1]

    Shen X C, Ye H J, Kang L X, Tao F X 1985 Acta Phys. Sin. 34 1573 (in Chinese) [沈学础, 叶红娟, 康荔学, 陶凤翔 1985 物理学报 34 1573]

    [2]

    Allen J W, Lucovsky G, Mikkelsen J C 1977 Solid State Commun. 24 367

    [3]

    Banewicz J J, Heidelberg R F 1961 J. Phys. Chem. 65 615

    [4]

    Goswami A, Mandale A B 1978 Jpn. J. Appl. Phys. 17 473

    [5]

    Nakamura K, Kato Y, Akiyama T, Ito T, Freeman A J 2006 Phys. Rev. Lett. 96 047206

    [6]

    Sharma R K, Singh G, Shul Y G, Kim H 2007 J. Phys. Condens. Mat. 390 314

    [7]

    Szuszkiewicz W, Dynowska E, Witkowska B, Hennion B 2006 Phys. Rev. B 73 104403

    [8]

    Wei S H, Zunger A 1987 Phys. Rev. B 35 2340

    [9]

    Johnston W D, Sestrich D E 1961 J. Inorg. Nucl. Chem. 19 229

    [10]

    Youn S J, Min B I, Freeman A J 2004 Phys. Status Solidi B 241 1411

    [11]

    Kim B, Kim I., Min B K, Oh M, Park S, Lee H 2013 Electron. Mater. Lett. 9 477

    [12]

    Podgorny M, Oleszkiewicz J 1983 J. Phys. C 16 2547

    [13]

    Li Y B, Zhang Y Q, Sun N K, Zhang Q, Li D, Li J, Zhang Z D 2005 Phys. Rev. B 72 193308

    [14]

    Masroura R, Hlil E K, Hamedoun M, Benyoussef A, Mounkachid O 2012 Chin. Phys. B 21 127101

    [15]

    Snger I, Yakovlev D R, Kaminski B, Pisarev R V, Pavlov V V, Bayer M 2006 Phys. Rev. B 74 165208

    [16]

    Segev D, Wei S H 2004 Phys. Rev. B 70 184401

    [17]

    Wang Z H, Geng D Y, Gong W J, Li J, Li Y B, Zhang Z D 2012 Thin Solid Films 522 175

    [18]

    Wang Z H, Geng D Y, Li J, Li Y B, Zhang Z D 2014 J. Mater. Sci. Technol. 30 103

    [19]

    Long N H, Akai H 2007 J. Supercond. Nov. Magn. 20 473

    [20]

    Tan G J, Shi F G, Hao S Q, Chi H, Bailey T P, Zhao L D, Uher C, Wolverton C, Dravid V P, Kanatzidis M G 2015 J. Am. Chem. Soc. 137 11507

    [21]

    Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

    [22]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [23]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [24]

    Adolph B, Furthmller J, Bechstedt F 2001 Phys. Rev. B 63 125108

    [25]

    Blchl P E 1994 Phys. Rev. B 50 17953

    [26]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

    [27]

    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

    [28]

    Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169

    [29]

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

    [30]

    Balzarotti A, Czyzyk M, Kisiel A, Motta N, Podgorny M, Zimnal-Starnawska M 1984 Phys. Rev. B 30 2295

    [31]

    Yoder-Short D R, Debska U, Furdyna J K 1985 J. Appl. Phys. 58 4056

    [32]

    Zhu L F, Liu B G 2009 Phys. Status Solidi B 246 1094

    [33]

    Gonzalez S N, Przezdziecka E, Dynowska E, Boguslawski P, Kossut J 2004 Acta Phys. Pol. A 106 233

    [34]

    Sato H, Taniguchi M, Mimura K, Senba S, Namatame H, Ueda Y 2000 Phys. Rev. B 61 10622

    [35]

    Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. : Condens. Mat. 9 767

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  • 文章访问数:  8416
  • PDF下载量:  610
  • 被引次数: 0
出版历程
  • 收稿日期:  2015-10-17
  • 修回日期:  2015-12-07
  • 刊出日期:  2016-03-05

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