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三元化合物ZnVSe2半金属铁磁性的第一性原理计算

王风 王新强 聂招秀 程志梅 刘高斌

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三元化合物ZnVSe2半金属铁磁性的第一性原理计算

王风, 王新强, 聂招秀, 程志梅, 刘高斌

First principles study on half-metallic ferromagnetismof ternary compounds ZnVSe

Nie Zhao-Xiu, Wang Feng, Cheng Zhi-Mei, Liu Gao-Bin, Wang Xin-Qiang
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  • 采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWP)方法,结合广义梯度近似(GGA),对三元化合物ZnVSe2晶体的电子结构进行了计算,分析了ZnVSe2晶体自旋极化的能带结构、电子态密度、电荷布居、磁矩等.计算结果表明,三元化合物ZnVSe2会产生自旋极化状态,能带结构和态密度显示为半金属特征,表现出显著的铁磁性行为,具有高达近100%的传导电子自旋极化率,其半金属能隙为0.443eV,理论预测其可能是一种具有一定应用潜能
    We have calculated the electronic structure of ZnVSe2 by the method of first-principles plane wave pseudopotential (PWP) with density functional theory (DFT) combined with generalized gradient approximation (GGA), such as spin polarized energy band structure, density of states, Mulliken population, magnetic moments and so on. The calculation results show that ternary compound ZnVSe2 is a half-metallic ferromagnet that shows significant ferromagnetism, its half-metallic energy band gap reaches 0.443 eV. The electron spin polarization is as high as almost 100%, and therefore, ZnVSe2 may be a useful material for spintronics.
    • 基金项目: 重庆市自然科学基金(批准号:CSTC-2007BB4137)资助的课题.
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    Kohn W, Sham L J 1965 Phys. Rev. 140 1133

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

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

    [44]

    Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748

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    Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.:Condens Matter 9 27 767

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  • [1]

    de-Groot R A, Mueller F M 1983 Phys. Rev. Lett. 50 2024

    [2]

    Park J H, Vescovo E, Kim H J, Kwon C, Ramesh R, Venkatesan T 1998 Nature 392 794

    [3]

    Lewis S P, Allen P B, Sasaki T 1997 Phys. Rev. B 55 10253

    [4]

    Jedema F J, Filip A T, Wees B J V 2001 Nature 410 345

    [5]

    Liu J, Wang X Q, Hu B Q, Liu A P, Dong H N, Liu Y, Li D F 2007 Int. J. Mod. Phys. B 21 3412

    [6]

    Xing Y 2010 Acta Phys. Sin. 59 (in Chinese) [邢 月 2010 物理学报 59]

    [7]

    Liu B G 2003 Phys. Rev. B 67 172411

    [8]

    Xu Y Q, Liu B G, Pettifor D G 2002 Phys. Rev. 66 184435

    [9]

    Yao K L, Gao G Y, Liu Z L, Zhu L 2005 Solid State Commu-nications 133 301

    [10]

    Xie W H, Xu Y Q, Liu B G, Pettifor D G 2003 Phys. Rev. Lett. 91 037204

    [11]

    Zhu H J, Ramsteiner M, Kostial H, Wassermeier M, Schönherr H P, Ploog K H 2001 Phys. Rev. Lett. 87 016601

    [12]

    Yang M, Cao C H, Zhang S Y, Yang S Z, Cui X G, You L X, Ji Z M, Kang L, Xu W W 2003 Chin. Phys. Lett. 20 1848

    [13]

    Schmidt G, Ferrand D, Molenkamp L W 2000 Phys. Rev. B 62 4790

    [14]

    Schmidt G, Molenkamp L W 2002 Semicond Sci. Technol. 17 310

    [15]

    Nakamura S 1995 Circuits, Devices Magazine 11 19

    [16]

    Akimoto K, Miyajima T, Mori Y 1989 Jpn. J. Appl. Phys. Part 2 28 528

    [17]

    Migita M, Taike A, Yamamoto H 1990 Journal of Applied Physics 68 880

    [18]

    Cardona M 1961 Journal of Applied Physics 32 2151

    [19]

    Brus L E 1983 Journal of Chemical Physics 79 5566

    [20]

    Pejova B, Grozdanov I 2005 Materials Chemistry and Physics 90 35

    [21]

    Wang W Z, Geng Y, Yan P, F Y L, Xie Y, Qian Y T 1999 Journal of the American Chemical Society 121 4062

    [22]

    Nirmal M, Brus L 1999 Accounts of Chemical Research 32 407

    [23]

    Burda C, Link S, Mohamed M, El-Sayed M 2001 Journal of Physical Chemistry B 105 12286

    [24]

    Murase N, Gao M Y 2004 Materials Letters 58 3898

    [25]

    Bevilacqua G, Martinelli L, Vogel E E 2002 Physical Review B:Condensed Matter 6615

    [26]

    Manuel C, Ruprecht H 1970 Physical Review B:Condensed Matter 1 2605

    [27]

    Fazzio A, Caldas M J, Zunger A 1984 Physical Review B:Condensed Matter 30 3430

    [28]

    Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvg H, Svensson B G 2007 Physical Review B:Condensed Matter 75 155104

    [29]

    Jiang Y, Yang S Y, Zhang X L, Teng F, Xu Z, Hou Y B 2006 Acta Phys. Sin. 55 4860 (in Chinese) [姜 燕、杨盛谊、张秀龙、滕 枫、徐 征、侯延冰 2006 物理学报 55 4860]

    [30]

    Malik M A, Revaprasadu N, OBrien P 2001 Chem. Mater 13 913

    [31]

    Hwang C S, Cho I H 2005 Bull. Kor. Chem. Soc. 26 1776

    [32]

    Dalpian G M, Chelikowsky J R 2006 Phys. Rev. Lett. 96 226802

    [33]

    Greene R G, Luo H, Ruoff A L 1995 Journal of Physics and Chemistry of Solids 56 521

    [34]

    Atroshchenko L V, Galkin S N, Rybalka I A, Voronkin E F, Lalayants A I, Ryzhikov V D, Fedorov A G 2005 Nuclear Instruments and Methods in Physics Research Section A 537 211

    [35]

    Liu B G 2003 Physics 32 780 (in Chinese) [刘邦贵 2003 物理 32 780]

    [36]

    Liu Y, Liu B G 2006 Journal of Magnetism and Magnetic Materials 307 245

    [37]

    Zhao Y H, Liu B G 2008 Chin. Phys. B 17 3417

    [38]

    Hohenberg P, Kohn W 1964 Phys. Rev. 136 864

    [39]

    Zakharov O, Rubio A, Blase X, Cohen M L, Louie S G 1994 Phys. Rev. B 50 10780

    [40]

    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

    [41]

    Kohn W, Sham L J 1965 Phys. Rev. 140 1133

    [42]

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

    [43]

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

    [44]

    Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748

    [45]

    Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.:Condens Matter 9 27 767

    [46]

    Stampfl C, Van-de-Walle C G 1999 Phys. Rev. B 59 5521

    [47]

    Pickett W E, Moodera J S 2001 Physics Today 54 39

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出版历程
  • 收稿日期:  2010-06-05
  • 修回日期:  2010-07-01
  • 刊出日期:  2011-02-05

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