First-principles investigations on tetragonal distortion, electronic structure, magnetism, and phonon dispersion of Ga2XCr (X = Mn, Fe, Co, Ni, Cu) Heusler alloys

Chen Jia-Hua; Liu En-Ke; Li Yong; Qi Xin; Liu Guo-Dong; Luo Hong-Zhi; Wang Wen-Hong; Wu Guang-Heng

doi:10.7498/aps.64.077104

Abstract

In Ga2-based Heusler alloys Ga2XCr (X = Mn, Fe, Co, Ni, Cu) the tetragonal distortion, electronic structure, magnetism and phonon dispersion have been studied by first-principles calculations based on the density functional theory. The volume-conserving tetragonal distortions of the cubic Ga2XCr show that Cr atom makes the greatest contribution to the total magnetic moment. No martensitic transformation has been found in Ga2FeCr, Ga2CoCr and Ga2CuCr. For both Ga2MnCr and Ga2NiCr, the tetragonal phase is lower in energy as compared with the cubic phase. Ga2MnCr and Ga2NiCr have the lowest total energy at c/a = 1.28 and 1.11, respectively. Correspondingly, the energy difference ΔE between the cubic and the tetragonal phase is -8.26 meV in Ga2MnCr and -6.14 meV in Ga2NiCr. For Ga2MnCr and Ga2NiCr, calculations of electronic structure and phonon dispersion reveal that a sharp peak near the Fermi level will lead to a structural instability by increasing the energy of the system, which can result in a broadening in the energy range due to hybridizations between 3d electrons as well as the potential structural transformation. With proper c/a and ΔE a potential tetragonal martensitic transformation can be expected in Ga2MnCr, the phonon dispersion of which further shows that the acoustic modes tend to be softened.

Keywords:

Heusler alloys /
ferromagnetic martensitic transformation /
first-principles calculations

Authors and contacts

1.
College of Science, Beijing University of Chemical Technology, Beijing 100029, China;
2.
State Key laboratory of Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3.
School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51301195, 51275029).

References

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[30]	Luo H Z, Jia P Z, Liu G D, Meng F B, Liu H Y, Liu E K, Wang W H, Wu G H 2013 Solid State Commun. 170 44
[31]	Luo H Z, Meng F B, Liu G D, Liu H Y, Jia P Z, Liu E K, Wang W H, Wu G H 2013 Intermetallics 38 139
[32]	Li G J, Liu E K, Zhang Y J, Du Y, Zhang H W, Wang W H, Wu G H 2013 J. Appl. Phys. 113 103903
[33]	Winterlik J, Chadov S, Gupta A, Alijani V, Gasi T, Filsinger K, Balke B, Fecher G H, Jenkins C A, Casper F, Kubler J, Liu G D, Gao L, Parkin S S, Felser C 2012 Adv. Mater. 24 6283
[34]	Sahariah M B, Ghosh S, Singh C S, Gowtham S, Pandey R 2013 J. Phys.: Condes. Matter 25 025502
[35]	Felser C, Alijani V, Winterlik J, Chadov S, Nayak A K 2013 IEEE Trans. Magn. 49 682
[36]	Sozinov A, Likhachev A A, Lanska N, Ullakko K 2002 Appl. Phys. Lett. 80 1746
[37]	Lin W, Xu J H, Freeman A J 1992 Phys. Rev. B 45 10863
[38]	S. I. Shinpei Fujii, Setsuro Asano 1989 J. Phys. Soc. Jpn. 58 3657
[39]	Opeil C P, Mihaila B, Schulze R K, Mañosa L, Planes A, Hults W L, Fisher R A, Riseborough P S, Littlewood P B, Smith J L, Lashley J C 2008 Phys. Rev. Lett. 100 165703
[40]	Ye M, Kimura A, Miura Y, Shirai M, Cui Y T, Shimada K, Namatame H, Taniguchi M, Ueda S, Kobayashi K, Kainuma R, Shishido T, Fukushima K, Kanomata T 2010 Phys. Rev. Lett. 104 176401
[41]	Stuhr U, Vorderwisch P, Kokorin V V 2000 J. Phys.: Condes. Matter 12 7541
[42]	Zayak A T, Adeagbo W A, Entel P, Rabe K M 2006 Appl. Phys. Lett. 88 111903
[43]	Zayak A T, Entel P, Rabe K M, Adeagbo W A, Acet M 2005 Phys. Rev. B 72 054113

Cited By

[1]	Wu G H, Yu C H, Meng L Q, Chen J L, Yang F M, Qi S R, Zhan W S, Wang Z, Zheng Y F, Zhao L C 1999 Appl. Phys. Lett. 75 2990
[2]	Kainuma R, Imano Y, Ito W, Sutou Y, Morito H, Okamoto S, Kitakami O, Oikawa K, Fujita A, Kanomata T, Ishida K 2006 Nature 439 957
[3]	Hu F X, Shen B G, Sun J R, Wu G H 2001 Phys. Rev. B 64 132412
[4]	Yu S Y, Liu Z H, Liu G D, Chen J L, Cao Z X, Wu G H, Zhang B, Zhang X X 2006 Appl. Phys. Lett. 89 162503
[5]	Dubenko I, Pathak A K, Stadler S, Ali N, Kovarskii Y, Prudnikov V N, Perov N S, Granovsky A B 2009 Phys. Rev. B 80 092408
[6]	Ma L, Wang W H, Lu J B, Li J Q, Zhen C M, Hou D L, Wu G H 2011 Appl. Phys. Lett. 99 182507
[7]	Karaca H E, Karaman I, Basaran B, Ren Y, Chumlyakov Y I, Maier H J 2009 Adv. Funct. Mater. 19 983
[8]	Chmielus M, Zhang X X, Witherspoon C, Dunand D C, Mullner P 2009 Nat. Mater. 8 863
[9]	Sarawate N, Dapino M 2006 Appl. Phys. Lett. 88 121923
[10]	Manosa L, Gonzalez-Alonso D, Planes A, Bonnot E, Barrio M, Tamarit J L, Aksoy S, Acet M 2010 Nat. Mater. 9 478
[11]	Webster P J, Ziebeck K R A, Town S L, Peak M S 1984 Philos. Mag. B 49 295
[12]	Sutou Y, Imano Y, Koeda N, Omori T, Kainuma R, Ishida K, Oikawa K 2004 Appl. Phys. Lett. 85 4358
[13]	Liu Z H, Zhang M, Cui Y T, Zhou Y Q, Wang W H, Wu G H, Zhang X X, Xiao G 2003 Appl. Phys. Lett. 82 424
[14]	Liu G, Chen J, Liu Z, Dai X, Wu G, Zhang B, Zhang X 2005 Appl. Phys. Lett. 87 262504
[15]	Oikawa K, Ota T, Gejima F, Ohmori T, Kainuma R, Ishida K 2001 Mater. Trans. 42 2472
[16]	Wuttig M, Li J, Craciunescu C 2001 Scr. Mater. 44 2393
[17]	Xu X, Omori T, Nagasako M, Okubo A, Umetsu R Y, Kanomata T, Ishida K, Kainuma R 2013 Appl. Phys. Lett. 103 164104
[18]	Jenkins C, Scholl A, Kainuma R, Elmers H J, Omori T 2012 Appl. Phys. Lett. 100 032401
[19]	Zhu W, Liu E K, Feng L, Tang X D, Chen J L, Wu G H, Liu Z H, Meng F B, Luo H Z 2009 Appl. Phys. Lett. 95 222512
[20]	Shiraishi H, Sugamura M, Hori T 1987 J. Magn. Magn. Mater. 70 230
[21]	Shiraishi H, Hori T, Yamaguchi Y 1992 J. Magn. Magn. Mater. 104-107, Part 3 2040
[22]	Barman S R, Chakrabarti A, Singh S, Banik S, Bhardwaj S, Paulose P L, Chalke B A, Panda A K, Mitra A, Awasthi A M 2008 Phys. Rev. B 78 134406
[23]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2009 Z. Kristallogr. 220 567
[24]	Niculescu V, Burch T, Raj K, Budnick J 1977 J. Magn. Magn. Mater. 5 60
[25]	Zayak A, Entel P, Rabe K, Adeagbo W, Acet M 2005 Phys. Rev. B 72 054113
[26]	Luo L J, Zhong C G, Dong Z C, Fang J H, Zhou P X, Jiang X F 2010 Acta Phys. Sin. 59 8037 (in Chinese) [罗礼进, 仲崇贵, 董正超, 方靖淮, 周朋霞, 江学范 2010 59 8037]
[27]	Luo L J, Zhong C G, Jiang X F, Fang J H, Jiang Q 2010 Acta Phys. Sin. 59 521 (in Chinese) [罗礼进, 仲崇贵, 江学范, 方靖淮, 蒋青 2010 59 521]
[28]	Luo L J, Zhong C G, Fang J H, Zhao Y L, Zhou P X, Jiang X F 2011 Acta Phys. Sin. 60 127502 (in Chinese) [罗礼进, 仲崇贵, 赵永林, 方靖淮, 周朋霞, 江学范 2011 60 127502]
[29]	Luo L J, Zhong C G, Dong Z C, Fang J H, Zhou P X, Jiang X F 2012 Acta Phys. Sin. 61 207503 (in Chinese) [罗礼进, 仲崇贵, 董正超, 方靖淮, 周朋霞, 江学范 2012 61 207503]
[30]	Luo H Z, Jia P Z, Liu G D, Meng F B, Liu H Y, Liu E K, Wang W H, Wu G H 2013 Solid State Commun. 170 44
[31]	Luo H Z, Meng F B, Liu G D, Liu H Y, Jia P Z, Liu E K, Wang W H, Wu G H 2013 Intermetallics 38 139
[32]	Li G J, Liu E K, Zhang Y J, Du Y, Zhang H W, Wang W H, Wu G H 2013 J. Appl. Phys. 113 103903
[33]	Winterlik J, Chadov S, Gupta A, Alijani V, Gasi T, Filsinger K, Balke B, Fecher G H, Jenkins C A, Casper F, Kubler J, Liu G D, Gao L, Parkin S S, Felser C 2012 Adv. Mater. 24 6283
[34]	Sahariah M B, Ghosh S, Singh C S, Gowtham S, Pandey R 2013 J. Phys.: Condes. Matter 25 025502
[35]	Felser C, Alijani V, Winterlik J, Chadov S, Nayak A K 2013 IEEE Trans. Magn. 49 682
[36]	Sozinov A, Likhachev A A, Lanska N, Ullakko K 2002 Appl. Phys. Lett. 80 1746
[37]	Lin W, Xu J H, Freeman A J 1992 Phys. Rev. B 45 10863
[38]	S. I. Shinpei Fujii, Setsuro Asano 1989 J. Phys. Soc. Jpn. 58 3657
[39]	Opeil C P, Mihaila B, Schulze R K, Mañosa L, Planes A, Hults W L, Fisher R A, Riseborough P S, Littlewood P B, Smith J L, Lashley J C 2008 Phys. Rev. Lett. 100 165703
[40]	Ye M, Kimura A, Miura Y, Shirai M, Cui Y T, Shimada K, Namatame H, Taniguchi M, Ueda S, Kobayashi K, Kainuma R, Shishido T, Fukushima K, Kanomata T 2010 Phys. Rev. Lett. 104 176401
[41]	Stuhr U, Vorderwisch P, Kokorin V V 2000 J. Phys.: Condes. Matter 12 7541
[42]	Zayak A T, Adeagbo W A, Entel P, Rabe K M 2006 Appl. Phys. Lett. 88 111903
[43]	Zayak A T, Entel P, Rabe K M, Adeagbo W A, Acet M 2005 Phys. Rev. B 72 054113

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Vol. 64, Issue 7 - 2015-04-05

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