Electronic structures, band-gap origins and magnetisms of Ti2Cr-based alloys with CuHg2Ti-type structure

Jia Hong-Ying; Dai Xue-Fang; Wang Li-Ying; Liu Ran; Wang Xiao-Tian; Li Peng-Peng; Cui Yu-Ting; Wang Wen-Hong; Wu Guang-Heng; Liu Guo-Dong

doi:10.7498/aps.63.107103

Abstract

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).

Keywords:

Authors and contacts

1.
School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China;
2.
College of Physics and Information Technology, Chongqing Normal University, Chongqing 400044, China;
3.
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51271071, 11074160), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-10-0126), the Key Basic Research Program of Applied Basic Research Program of Hebei Province, China (Grant No. 12965136D), the Natural Science Foundation of Hebei Province, China (Grant No. E2013202181) and the Science and Technology Research Foundation for Young Scholars of Higher Education of Hebei Province, China (Grant No. Q2012008).

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[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
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[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

Cited By

[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 物理学报 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 原子与分子物理学报 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 物理学报 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 物理学报 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 物理学报 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 物理学报 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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Vol. 63, Issue 10 - 2014-05-20

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