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利用第一性原理计算方法，研究了CuHg2Ti结构下Ti2CrK（K=Sb，Ge，Sn，Sb，Bi）系列合金的电子结构、能隙起源和磁性. 研究发现：Ti2CrK（K=Si，Ge）合金是普通半导体材料；Ti2CrK（K=Si，Bi）合金是亚铁磁性半金属材料，其半金属性能隙受到Sb 和Bi 原子s 态的直接影响；Ti2CrSn合金是完全补偿的亚铁磁性半导体. 基于Ti2CrSn合金两个自旋方向上的能隙起源不同，通过Si和Ge替换掺杂同族Sn元素调制能隙的宽度，获得了完全补偿亚铁磁性自旋无能隙材料；通过Fe和Mn替换掺杂过渡族Cr元素获得了一系列半金属材料. Ti2Cr1-xFexSn 和Ti2Cr1-xMnxSn合金都具有亚铁磁性. 所研究的这些半金属性合金的分子磁矩Mtotal 与总的价电子数Zt服从Mtotal=Zt-18 规则.The electronic structures, band-gap origins and magnetisms of Ti2Cr-based alloys with CuHg2Ti-type structure are studied using the first principles calculations. It is found that Ti2CrK (K=Si, Ge) alloys are semiconductors Ti2CrK (K=Sb, Bi) alloys are predicted to be half-metallic ferrimagnets and their half-metallic band gaps are affected directly by the S states of Sb and Bi atoms. Ti2CrSn alloy is a completely-compensated ferrimagnetic semiconductor. Due to the different band-gap origins of Ti2CrSn alloy in two spin directions, we can adjust the width of band gap by doping engineering. The ferrimagnetic spin-gapless materials are achieved by substituting Si or Ge for Sn. Substituting Fe or Mn for Cr, we gain a series of half-metallic materials. Ti2Cr1-xFexSn and Ti2Cr1-xMnxSn alloys are in ferrimagnetic states. All the half-metallic Ti2Cr-based alloys follow Mtotal=Zt-18 rule (Mtotal is the total magnetic moment and Zt is the valence concentration).
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Keywords:
- Heusler alloy /
- half-metallic material /
- spin-gapless materials
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[2] Picozzi S, Continenza A, Freeman A J 2002 Phys. Rev. B 66 094421
[3] de Groot R A, Mueller F M, van Engen P G, Buschow K H J 1983 Phys. Rev. Lett. 50 2024
[4] Heusler F, Starck W, Haupt E 1903 Verh. Deutsch. Phys. Ges. 5 220
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[7] Tsidilkovski Isaak M 1996 Electron Spectrum of Gapless Semiconductors (New York: Springer)
[8] Kurzman J A, Miao M S, Seshadri R 2011 J. Phys.: Condens. Matter 23 465501
[9] Chen S W, Huang S C, Guo G Y, Lee J M, Chiang S, Chen W C, Liang Y C, Lu K T, Chen J M 2011 Appl. Phys. Lett. 99 012103
[10] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[11] Wang X L 2008 Phys. Rev. Lett. 100 156404
[12] Wang X, Peleckis G, Zhang C, Kimura H, Dou S 2009 Adv. Mat. 21 2196
[13] Wang X, Dou X, Zhang C 2010 NPG Asia Mater. 2 31
[14] Liu G D, Dai X F, Liu H Y, Chen J L, Li Y X, Xiao G, Wu G H 2008 Phys. Rev. B 77 014424
[15] Ouardi S, Fecher G H, Felser C 2013 Phys. Rev. Lett. 110 100401
[16] Skaftouros S, Ozdogan K, Sasioglu E, Galanakis I 2013 Appl. Phys. Lett. 102 022402
[17] Xu G Z, Liu E K, Du Y, Li G J, Liu G D, Wang W H, Wu G H 2013 Europhys. Lett. 102 17007
[18] Shi S Q, Wysocki A L, Belashchenko K D 2009 Phys. Rev. B 79 104404
[19] Gong Z Z, Ji G F, Zhao F, Zhang L 2011 Chin. Phys. B 20 047103
[20] Miura Y, Nagano K, Shirai M 2004 Phys. Rev. B 69 144413
[21] Umetsu R Y, Kobayashi K, Kainuma R, Fujita A, Fukamichi K, Ishida K, Sakuma A 2004 Appl. Phys. Lett. 85 2011
[22] Wurmehl S, Fecher G H, Kandpal H C, Ksenofontov V, Felser C 2006 Appl. Phys. Lett. 88 032503
[23] Chioncel L, Arrigoni E, Katsnelson M I, Lichtenstein A I 2009 Phys. Rev. B 79 125123
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[28] Xing N S, Gong Y H, Zhang W, Dong J M, Li H 2009 Comput. Mater. Sci. 45 489
[29] Zhang X M, Dai X F, Chen G F, Liu H Y, Luo H Z, Li Y, Wang W H, Wu G H, Liu G D 2012 Comput. Mater. Sci. 59 1
[30] Wei X P, Deng J B, Mao G Y, Chu S B, Hu X R 2012 Intermetallics 29 86
[31] Feng L, Tang C C, Wang S J, He W C 2011 J. Alloys Compd. 509 5187
[32] Ahmadian F 2012 J. Supercond. Nov. Magn. 25 1589
[33] Galanakis I, Dederichs P H, Papanikolaou N 2002 Phys. Rev. B 66 174429
[34] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoolous J D 1992 Rev. Mod. Phys. 64 1045
[35] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[36] Vanderbilt D 1990 Phys. Rev. B 41 7892
[37] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Fiolhais C 1992 Phys. Rev. B 46 6671
[38] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[39] Pyykkö P, Atsumi M 2009 Chem. Eur. J. 15 12770
[40] Kbler J, Williams A R, Sommers C B 1983 Phys. Rev. B 28 1745
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[1] Ishida S, Masaki T, Fujii S, Asano S 1998 Physica B 245 1
[2] Picozzi S, Continenza A, Freeman A J 2002 Phys. Rev. B 66 094421
[3] de Groot R A, Mueller F M, van Engen P G, Buschow K H J 1983 Phys. Rev. Lett. 50 2024
[4] Heusler F, Starck W, Haupt E 1903 Verh. Deutsch. Phys. Ges. 5 220
[5] Zhu W, Liu E K, Zhang C Z, Qin Y B, Luo H Z, Wang W H, Du Z W, Li J Q, Wu G H 2012 Acta Phys. Sin. 61 027502 (in Chinese)[朱伟, 刘恩克, 张常在, 秦元斌, 罗鸿志, 王文洪, 杜志伟, 李建奇, 吴光恒 2012 61 027502]
[6] Wen L W, Wang Y J, Pei H X, Zhi L H 2011 J. Phys.: Atom. Mol. Phys. 28 333 (in Chinese) [文黎巍, 王宇杰, 裴慧霞, 支联合 2011 原子与分子 28 333]
[7] Tsidilkovski Isaak M 1996 Electron Spectrum of Gapless Semiconductors (New York: Springer)
[8] Kurzman J A, Miao M S, Seshadri R 2011 J. Phys.: Condens. Matter 23 465501
[9] Chen S W, Huang S C, Guo G Y, Lee J M, Chiang S, Chen W C, Liang Y C, Lu K T, Chen J M 2011 Appl. Phys. Lett. 99 012103
[10] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[11] Wang X L 2008 Phys. Rev. Lett. 100 156404
[12] Wang X, Peleckis G, Zhang C, Kimura H, Dou S 2009 Adv. Mat. 21 2196
[13] Wang X, Dou X, Zhang C 2010 NPG Asia Mater. 2 31
[14] Liu G D, Dai X F, Liu H Y, Chen J L, Li Y X, Xiao G, Wu G H 2008 Phys. Rev. B 77 014424
[15] Ouardi S, Fecher G H, Felser C 2013 Phys. Rev. Lett. 110 100401
[16] Skaftouros S, Ozdogan K, Sasioglu E, Galanakis I 2013 Appl. Phys. Lett. 102 022402
[17] Xu G Z, Liu E K, Du Y, Li G J, Liu G D, Wang W H, Wu G H 2013 Europhys. Lett. 102 17007
[18] Shi S Q, Wysocki A L, Belashchenko K D 2009 Phys. Rev. B 79 104404
[19] Gong Z Z, Ji G F, Zhao F, Zhang L 2011 Chin. Phys. B 20 047103
[20] Miura Y, Nagano K, Shirai M 2004 Phys. Rev. B 69 144413
[21] Umetsu R Y, Kobayashi K, Kainuma R, Fujita A, Fukamichi K, Ishida K, Sakuma A 2004 Appl. Phys. Lett. 85 2011
[22] Wurmehl S, Fecher G H, Kandpal H C, Ksenofontov V, Felser C 2006 Appl. Phys. Lett. 88 032503
[23] Chioncel L, Arrigoni E, Katsnelson M I, Lichtenstein A I 2009 Phys. Rev. B 79 125123
[24] Dai X F, Liu Z H, Yu S Y, Chen J L, Wu G H, Wang X Q, Liu G D 2007 Acta Phys. Sin. 56 1686 (in Chinese)[代学芳, 柳祝红, 于淑云, 陈京兰, 吴光恒, 王新强, 刘国栋 2007 56 1686]
[25] Dai X F, Liu Z H, Yu S Y, Chen J L, Wu G H, Wang X Q, Liu G D 2006 Acta Phys. Sin. 55 4883 (in Chinese)[代学芳, 柳祝红, 于淑云, 陈京兰, 吴光恒, 王新强, 刘国栋 2006 55 4883]
[26] Dai X F, Liu G D, Liu Z H, Wu G H, Chen J L 2005 Acta Phys. Sin. 54 4884 (in Chinese) [代学芳, 刘国栋, 柳祝红, 吴光恒, 陈京兰 2005 54 4884]
[27] Liu H Y, Yan L Q, Qu J P, Li Y X, Dai X F, Chen J L, Wu G H 2006 Acta Phys. Sin. 55 2534 (in Chinese) [刘何燕, 闫丽琴, 曲静萍, 李养贤, 代学芳, 陈京兰, 吴光恒 2006 55 2534]
[28] Xing N S, Gong Y H, Zhang W, Dong J M, Li H 2009 Comput. Mater. Sci. 45 489
[29] Zhang X M, Dai X F, Chen G F, Liu H Y, Luo H Z, Li Y, Wang W H, Wu G H, Liu G D 2012 Comput. Mater. Sci. 59 1
[30] Wei X P, Deng J B, Mao G Y, Chu S B, Hu X R 2012 Intermetallics 29 86
[31] Feng L, Tang C C, Wang S J, He W C 2011 J. Alloys Compd. 509 5187
[32] Ahmadian F 2012 J. Supercond. Nov. Magn. 25 1589
[33] Galanakis I, Dederichs P H, Papanikolaou N 2002 Phys. Rev. B 66 174429
[34] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoolous J D 1992 Rev. Mod. Phys. 64 1045
[35] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[36] Vanderbilt D 1990 Phys. Rev. B 41 7892
[37] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Fiolhais C 1992 Phys. Rev. B 46 6671
[38] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[39] Pyykkö P, Atsumi M 2009 Chem. Eur. J. 15 12770
[40] Kbler J, Williams A R, Sommers C B 1983 Phys. Rev. B 28 1745
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