Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)

doi:10.1088/1674-1056/ac0a6a

中国物理B ›› 2021, Vol. 30 ›› Issue (8): 83103-083103.doi: 10.1088/1674-1056/ac0a6a

Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)

Guijiang Li(李贵江)^1,†, Enke Liu(刘恩克)^2,3, Guodong Liu(刘国栋)⁴, Wenhong Wang(王文洪)^2,3, and Guangheng Wu(吴光恒)²

1 College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, China;
2 State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3 Songshan Lake Materials Laboratory, Dongguan 523808, China;
4 School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China

收稿日期:2021-05-20 修回日期:2021-06-08 接受日期:2021-06-11 出版日期:2021-07-16 发布日期:2021-08-13
通讯作者: Guijiang Li E-mail:guijiangli@njtech.edu.cn
基金资助:
Project supported by Special Fund for Introduced Talent to Initiate Scientific Research in Nanjing Tech University and the National Natural Science Foundation of China (Grant Nos. 51831003 and 51771225).

Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)

Guijiang Li(李贵江)^1,†, Enke Liu(刘恩克)^2,3, Guodong Liu(刘国栋)⁴, Wenhong Wang(王文洪)^2,3, and Guangheng Wu(吴光恒)²

1 College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, China;
2 State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3 Songshan Lake Materials Laboratory, Dongguan 523808, China;
4 School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China

Received:2021-05-20 Revised:2021-06-08 Accepted:2021-06-11 Online:2021-07-16 Published:2021-08-13
Contact: Guijiang Li E-mail:guijiangli@njtech.edu.cn
Supported by:
Project supported by Special Fund for Introduced Talent to Initiate Scientific Research in Nanjing Tech University and the National Natural Science Foundation of China (Grant Nos. 51831003 and 51771225).

摘要/Abstract

摘要： The lattice dynamics, elastic properties and the origin of vanished magnetism in equiatomic quaternary Heusler compounds CoMnVZ (Z=Al, Ga) are investigated by first principle calculations in this work. Due to the similar constituent atoms in CoMnVAl and CoMnVGa compounds, they are both stable in LiMgPdSn-type structure with comparable lattice size, phonon dispersions and electronic structures. Comparatively, we find that CoMnVAl is more structurally stable than CoMnVGa. Meanwhile, the increased covalent bonding component in CoMnVAl enhances its mechanical strength and Vickers hardness, which leads to better comprehensive mechanical properties than those of CoMnVGa. Practically and importantly, structural and chemical compatibilities at the interface make non-magnetic semiconductor CoMnVAl and magnetic topological semimetals Co₂MnAl/Ga more suitable to be grown in heterostructures. Owing to atomic preferential occupation in CoMnVAl/Ga, the localized atoms Mn occupy C (0.5, 0.5, 0.5) Wyckoff site rather than B (0.25, 0.25, 0.25) and D (0.75, 0.75, 0.75) Wyckoff sites in LiMgPdSn-type structure, which results in symmetric band filling and consequently drives them to be non-magnetic. Correspondingly, by tuning localized atoms Mn to occupy B (0.25, 0.25, 0.25) or/and D (0.75, 0.75, 0.75) Wyckoff sites in off-stoichiometric Co-Mn-V-Al/Ga compounds and keeping the total valence electrons as 24, newly compensated ferrimagnetic compounds are theoretically achieved. We hope that our work will provide more choices for spintronic applications.

关键词: Heusler compounds CoMnVAl/Ga, first principles calculations, lattice dynamics, elastic properties, nonmagnetic semiconductor

Abstract: The lattice dynamics, elastic properties and the origin of vanished magnetism in equiatomic quaternary Heusler compounds CoMnVZ (Z=Al, Ga) are investigated by first principle calculations in this work. Due to the similar constituent atoms in CoMnVAl and CoMnVGa compounds, they are both stable in LiMgPdSn-type structure with comparable lattice size, phonon dispersions and electronic structures. Comparatively, we find that CoMnVAl is more structurally stable than CoMnVGa. Meanwhile, the increased covalent bonding component in CoMnVAl enhances its mechanical strength and Vickers hardness, which leads to better comprehensive mechanical properties than those of CoMnVGa. Practically and importantly, structural and chemical compatibilities at the interface make non-magnetic semiconductor CoMnVAl and magnetic topological semimetals Co₂MnAl/Ga more suitable to be grown in heterostructures. Owing to atomic preferential occupation in CoMnVAl/Ga, the localized atoms Mn occupy C (0.5, 0.5, 0.5) Wyckoff site rather than B (0.25, 0.25, 0.25) and D (0.75, 0.75, 0.75) Wyckoff sites in LiMgPdSn-type structure, which results in symmetric band filling and consequently drives them to be non-magnetic. Correspondingly, by tuning localized atoms Mn to occupy B (0.25, 0.25, 0.25) or/and D (0.75, 0.75, 0.75) Wyckoff sites in off-stoichiometric Co-Mn-V-Al/Ga compounds and keeping the total valence electrons as 24, newly compensated ferrimagnetic compounds are theoretically achieved. We hope that our work will provide more choices for spintronic applications.

Key words: Heusler compounds CoMnVAl/Ga, first principles calculations, lattice dynamics, elastic properties, nonmagnetic semiconductor

中图分类号: (Ab initio calculations)

31.15.A-

75.20.Hr (Local moment in compounds and alloys; Kondo effect, valence fluctuations, heavy fermions) 62.20.-x (Mechanical properties of solids) 63.20.dk (First-principles theory)

Guijiang Li(李贵江), Enke Liu(刘恩克), Guodong Liu(刘国栋), Wenhong Wang(王文洪), and Guangheng Wu(吴光恒). Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)[J]. 中国物理B, 2021, 30(8): 83103-083103.

参考文献

[1] Webster P J, Ziebeck K R A, Town S L and Peak M S 1984 Philos. Mag. B 49 295
[2] Wei Z Y, Liu E K, Chen J H, Li Y, Liu G D, Luo H Z, Xi X K, Zhang H W, Wang W H and Wu G H 2015 Appl. Phys. Lett. 107 022406
[3] Li Y, Xu P, Zhang X M, Liu G D, Liu E K and Li L W 2020 Chin. Phys. B 29 087101
[4] Xu G Z, Liu E K, Du Y, Li G J, Liu G D, Wang W H and Wu G H 2013 Europhys. Lett. 102 17007
[5] de Groot R A, Mueller F M, Engen P G v and Buschow K H J 1983 Phys. Rev. Lett. 50 2024
[6] Chadov S, Wu S C, Felser C and Galanakis I 2017 Phys. Rev. B 96 5
[7] Kübler J and Felser C 2016 Europhys. Lett. 114 47005
[8] Chang G, Xu S Y, Zhou X, Huang S M, Singh B, Wang B, Belopolski I, Yin J, Zhang S, Bansil A, Lin H and Hasan M Z 2017 Phys. Rev. Lett. 119 156401
[9] Li P G, Koo J, Ning W, Li J G, Miao L X, Min L J, Zhu Y L, Wang Y, Alem N, Liu C X, Mao Z Q and Yan B H 2020 Nat. Commun. 11 8
[10] Sakai A, Mizuta Y P, Nugroho A A, Sihombing R, Koretsune T, Suzuki M-T, Takemori N, Ishii R, Nishio-Hamane D, Arita R, Goswami P and Nakatsuji S 2018 Nat. Phys. 14 1119
[11] Zou J, He Z and Xu G 2019 npj Comput. Mater. 5 96
[12] Galanakis I, Mavropoulos P and Dederichs P H 2006 J. Phys. D:Appl. Phys. 39 765
[13] Chadov S, Graf T, Chadova K, Dai X, Casper F, Fecher G H and Felser C 2011 Phys. Rev. Lett. 107 047202
[14] Pauling L 1938 Phys. Rev. 54 899
[15] Slater J C 1936 Phys. Rev. 49 931
[16] Di Marco I, Held A, Keshavarz S, Kvashnin Y O and Chioncel L 2018 Phys. Rev. B 97 035105
[17] Stinshoff R, Nayak A K, Fecher G H, Balke B, Ouardi S, Skourski Y, Nakamura T and Felser C 2017 Phys. Rev. B 95 060410
[18] Sabine W, Hem C K, Gerhard H F and Claudia F 2006 J. Phys.:Condens. Matter 18 6171
[19] Vitos L, Abrikosov I A and Johansson B 2001 Phys. Rev. Lett. 87 156401
[20] Vitos L, Skriver H L, Johansson B and Kollár J 2000 Comput. Mater. Sci. 18 24
[21] Vitos L 2001 Phys. Rev. B 64 014107
[22] Cong D Y, Xiong W X, Planes A, Ren Y, Manosa L, Cao P Y, Nie Z H, Sun X M, Yang Z, Hong X F and Wang Y D 2019 Phys. Rev. Lett. 122 255703
[23] Dong Z, Li W, Schonecker S, Jiang B and Vitos L 2021 Proc. Natl. Acad. Sci. USA 118 e2023181118
[24] Huang S, Huang H, Li W, Kim D, Lu S, Li X Q, Holmstrom E, Kwon S K and Vitos L 2018 Nat. Commun. 9 7
[25] Chen H Y, Wang Y D, Nie Z H, Li R G, Cong D Y, Liu W J, Ye F, Liu Y Z, Cao P Y, Tian F Y, Shen X, Yu R H, Vitos L, Zhang M H, Li S L, Zhang X Y, Zheng H, Mitchell J F and Ren Y 2020 Nat. Mater. 19 712
[26] Vitos L 2007 Computational Quantum Mechanics for Materials Engineers (London:Springer-Verlag) p. 101
[27] Vanderbilt D 1990 Phys. Rev. B 41 7892
[28] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29] Bainsla L and Suresh K G 2016 Appl. Phys. Rev. 3 031101
[30] Burch T J, Litrenta T and Budnick J I 1974 Phys. Rev. Lett. 33 421
[31] Basit L, Fecher G H, Chadov S, Balke B and Felser C 2011 Eur. J. Inorg. Chem. 2011 3950
[32] Özdoǧan K, Saşıoǧlu E and Galanakis I 2013 J. Appl. Phys. 113 193903
[33] Tas M, Saşıoǧlu E, Galanakis I, Friedrich C and Blügel S 2016 Phys. Rev. B 93 195155
[34] Li G J, Liu E K, Zhang H G, Zhang Y J, Xu G Z, Luo H Z, Zhang H W, Wang W H and Wu G H 2013 Appl. Phys. Lett. 102 062407
[35] Li G J, Liu E K, Zhang H G, Qian J F, Zhang H W, Chen J L, Wang W H and Wu G H 2012 Appl. Phys. Lett. 101 102402
[36] Li Q F, Zhao H F, Zhong X and Su J L 2012 J. Magn. Magn. Mater 324 1463
[37] Sun Z, Ahuja R, Li S and Schneider J M 2003 Appl. Phys. Lett. 83 899
[38] Khandy S A, Islam I, Gupta D C, Khenata R and Laref A 2019 Sci. Rep. 9 1475
[39] Wang L Y, Dai X F, Wang X T, Cui Y T, Liu E K, Wang W H, Wu G H and Liu G D 2015 Mater. Res. Express 2 106101
[40] Deka B, Srinivasan A, Singh R K, Varaprasad B, Takahashi Y K and Hono K 2016 J. Alloys Compd. 662 510
[41] Meinert M, Schmalhorst J M, Reiss G and Arenholz E 2011 J. Phys. D. Appl. Phys. 44 215003
[42] Ramesh Kumar K, Arout Chelvane J, Markandeyulu G, Malik S K and Harish Kumar N 2010 Solid State Commun. 150 70
[43] Fu C L and Ho K M 1983 Phys. Rev. B 28 5480
[44] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[45] Nishino Y, Kato M, Asano S, Soda K, Hayasaki M and Mizutani U 1997 Phys. Rev. Lett. 79 1909
[46] Born M and K. Huang 1955 Dynamical Theory of Crystal Lattices (Oxford:Oxford University Press) p. 38
[47] Grimvall G 1999 Thermophysical Properties of Materials (Amsterdam:Elsevier Science B.V.) p. 28
[48] Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104
[49] Zener C 1948 Elasticity and Anelasticity of Metals (Chicago:University of Chicago) p. 21
[50] Shapiro S M, Xu G, Gu G, Gardner J and Fonda R W 2006 Phys. Rev. B 73 214114
[51] Hill R 1952 Proc. Phys. Soc. Sect. A 65 349
[52] Reuss A 1929 Z. Ang. Math. Mech. 9 49
[53] Voigt W 1889 Ann. Phys. 274 573
[54] Pugh S F 1954 Phil. Mag. 45 823
[55] Frantsevich I N,Voronov F F and Bokuta S A 1983 Elastic Constants and Elastic Moduli of Metals and Insulators Handbook (Kiev:Naukova Dumka)
[56] Wu S C, Fecher G H, Naghavi S S and Felser C 2019 J. Appl. Phys. 125 082523
[57] Tian Y, Xu B and Zhao Z 2012 Int. J. Refractory Metals Hard Mater. 33 93
[58] Candan A 2019 J. Elect. Mat. 48 7608
[59] Huang Z W, Zhao Y H, Hou H and Han P D 2012 Physica B 407 1075
[60] Anderson O L 1963 J. Phys. Chem. Solids 24 909
[61] Fine M E, Brown L D and Marcus H L 1984 Scr. Metallurgica 18 951
[62] Pettifor D G 1992 Mater. Sci. Tech. 8 345
[63] Bader R F W 1990 Atoms in Molecules-A Quantum Theory (Oxford:Oxford University Press)
[64] Henkelman G, Arnaldsson A and Jónsson H 2006 Comput. Mater. Sci. 36 354
[65] Vandeperre L J, Giuliani F, Lloyd S J and Clegg W J 2007 Acta Mater. 55 6307
[66] Nielsen O H and Martin R M 1985 Phys. Rev. B 32 3792
[67] Yousuf S and Gupta D C 2018 J. Alloys Compd. 735 1245
[68] Li G J Design schem and realization of fully compensated ferrimagnetic half metal in off-stoichiometric Co-Mn-V-Ga/Al Heusler compounds Submitted to Phys. Rev. B

Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)

Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Mingyue Zhang(张明月), Chunyan Wang(王春艳), Yinuo Zhang(张一诺), Qilong Gao(高其龙), and Yu Jia(贾瑜). Negative thermal expansion in NbF₃ and NbOF₂: A comparative theoretical study[J]. 中国物理B, 2021, 30(5): 56501-056501.
[2]	熊伦, 李强, 杨成福, 谢清爽, 张俊然. A high-pressure study of Cr₃C₂ by XRD and DFT[J]. 中国物理B, 2020, 29(8): 86401-086401.
[3]	王杨, 张忻, 刘燕琴, 张久兴, 岳明. Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg₃Sb₂[J]. 中国物理B, 2020, 29(6): 67201-067201.
[4]	王艺朦, 田尚杰, 李承贺, 金峰, 籍建葶, 雷和畅, 张清明. Raman scattering study of two-dimensional magnetic van der Waals compound VI₃[J]. 中国物理B, 2020, 29(5): 56301-056301.
[5]	屈年瑞, 王洪超, 李青, 李一鼎, 李志平, 缑慧阳, 高发明. Surperhard monoclinic BC₆N allotropes: First-principles investigations[J]. 中国物理B, 2019, 28(9): 96201-096201.
[6]	Sami Ullah, 王磊, 李江旭, 李荣汉, 陈星秋. Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation[J]. 中国物理B, 2019, 28(7): 77105-077105.
[7]	Saad Tariq, A A Mubarak, Saher Saad, M Imran Jamil, S M Sohail Gilani. Quantum density functional theory studies of structural, elastic, and opto-electronic properties of ZMoO₃ (Z=Ba and Sr) under pressure[J]. 中国物理B, 2019, 28(6): 66101-066101.
[8]	王艺朦, 张建丰, 李承贺, 马肖莉, 籍建葶, 金峰, 雷和畅, 刘凯, 张玮璐, 张清明. Raman scattering study of magnetic layered MPS₃ crystals (M=Mn, Fe, Ni)[J]. 中国物理B, 2019, 28(5): 56301-056301.
[9]	张宁宁, 张玉娟, 杨宇, 张平, 葛昌纯. First-principles study of structural, mechanical, and electronic properties of W alloying with Zr[J]. 中国物理B, 2019, 28(4): 46301-046301.
[10]	简刚, 刘美瑞, 张晨, 卢杰, 晏超. Orientation dependence of elastic properties in orthorhombic Ca₃Mn₂O₇[J]. 中国物理B, 2019, 28(2): 26201-026201.
[11]	杨康, 杨亮, 艾长智, 王赵, 林仕伟. Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study[J]. 中国物理B, 2019, 28(10): 103102-103102.
[12]	王瑄, 李玉同. Ultrafast electron diffraction[J]. 中国物理B, 2018, 27(7): 76102-076102.
[13]	路宝坤, 王崇愚. The effects of combining alloying elements on the elastic properties of γ-Ni in Ni-based superalloy: High-throughput first-principles calculations[J]. 中国物理B, 2018, 27(7): 77104-077104.
[14]	王培达, 贾镇源, 钟玉菡, 梅华悦, 李春梅, 程南璞. Effect of pressure on the elastic properties and optoelectronic behavior of Zn₄B₆O₁₃: First-principles investigation[J]. 中国物理B, 2018, 27(5): 57101-057101.
[15]	刘雷, 易丽, 刘红, 李营, 庄春强, 杨龙星, 刘桂平. The structure and elasticity of phase B silicates under high pressure by first principles simulation[J]. 中国物理B, 2018, 27(4): 47402-047402.