Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study

doi:10.1088/1674-1056/ab969b

中国物理B ›› 2020, Vol. 29 ›› Issue (7): 77105-077105.doi: 10.1088/1674-1056/ab969b

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study

Xiao-Ping Wei(魏小平), Tie-Yi Cao(曹铁义), Xiao-Wei Sun(孙小伟), Qiang Gao(高强), Peifeng Gao(高配峰), Zhi-Lei Gao(高治磊), Xiao-Ma Tao(陶小马)

1 The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;
2 Institute of Materials Science, Technische Universitat Darmstadt, 64287 Darmstadt, Germany;
3 Key Laboratory of Mechanics on Western Disaster and Environment, Ministry of Education, College of Civil Engineering and Mechanics, Key Laboratory of Special Function Materials and Structure Design of Ministry of Education, Lanzhou University, Lanzhou 730000, China;
4 School of Physical Science and Technology, Guangxi University, Nanning 530004, China

收稿日期:2020-03-23 修回日期:2020-05-15 出版日期:2020-07-05 发布日期:2020-07-05
通讯作者: Xiao-Ping Wei E-mail:weixp2008@gmail.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11864021) and Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University, China, the Key Talent Foundation of Gansu Province, China (Grant No. 2020RCXM100), and Excellent Research Team of Lanzhou Jiaotong University, China (Grant No. 201803).

Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study

Xiao-Ping Wei(魏小平)¹, Tie-Yi Cao(曹铁义)¹, Xiao-Wei Sun(孙小伟)¹, Qiang Gao(高强)², Peifeng Gao(高配峰)³, Zhi-Lei Gao(高治磊)¹, Xiao-Ma Tao(陶小马)⁴

1 The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;
2 Institute of Materials Science, Technische Universitat Darmstadt, 64287 Darmstadt, Germany;
3 Key Laboratory of Mechanics on Western Disaster and Environment, Ministry of Education, College of Civil Engineering and Mechanics, Key Laboratory of Special Function Materials and Structure Design of Ministry of Education, Lanzhou University, Lanzhou 730000, China;
4 School of Physical Science and Technology, Guangxi University, Nanning 530004, China

Received:2020-03-23 Revised:2020-05-15 Online:2020-07-05 Published:2020-07-05
Contact: Xiao-Ping Wei E-mail:weixp2008@gmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11864021) and Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University, China, the Key Talent Foundation of Gansu Province, China (Grant No. 2020RCXM100), and Excellent Research Team of Lanzhou Jiaotong University, China (Grant No. 201803).

摘要/Abstract

摘要： Using the first-principles calculations, we study the structural, electronic, and magnetic properties along with exchange interactions and Curie temperatures for CrZrCoZ (Z=Al, Ga, In, Tl, Si, Pb) quaternary Heusler alloys. The results show that the CrZrCoZ alloys are half-metallic ferrimagnets, and their total spin magnetic moments, which are mainly carried by the Cr atom, obey the Slater-Pauling rule. Analysis of local density of states confirms that the exchange splitting between e_g and t_2g states leads to the formation of half-metallic gap. According to the calculated Heisenberg exchange coupling parameters, it is found that the Cr(A)-Cr(A) and Cr(A)-Zr(B) exchanges dominate the appearance of ferrimagnetic states in CrZrCoZ (Z=Al, Ga, In, Tl, Pb) alloys, and it is the Cr(A)-Zr(B) and Zr(B)-Zr(B) exchanges for CrZrCoSi alloy. Finally, we estimate the Curie temperatures of CrZrCoZ by using mean-field approximation, it is found that the CrZrCoZ (Z=Al, Ga, In, Tl, Pb) alloys have noticeably higher Curie temperatures than room temperature. So, we expect that the CrZrCoZ alloys are promising candidates in spintronic applications in future.

关键词: quaternary Heusler alloys, electronic structure, magnetic properties, Curie temperature

Abstract: Using the first-principles calculations, we study the structural, electronic, and magnetic properties along with exchange interactions and Curie temperatures for CrZrCoZ (Z=Al, Ga, In, Tl, Si, Pb) quaternary Heusler alloys. The results show that the CrZrCoZ alloys are half-metallic ferrimagnets, and their total spin magnetic moments, which are mainly carried by the Cr atom, obey the Slater-Pauling rule. Analysis of local density of states confirms that the exchange splitting between e_g and t_2g states leads to the formation of half-metallic gap. According to the calculated Heisenberg exchange coupling parameters, it is found that the Cr(A)-Cr(A) and Cr(A)-Zr(B) exchanges dominate the appearance of ferrimagnetic states in CrZrCoZ (Z=Al, Ga, In, Tl, Pb) alloys, and it is the Cr(A)-Zr(B) and Zr(B)-Zr(B) exchanges for CrZrCoSi alloy. Finally, we estimate the Curie temperatures of CrZrCoZ by using mean-field approximation, it is found that the CrZrCoZ (Z=Al, Ga, In, Tl, Pb) alloys have noticeably higher Curie temperatures than room temperature. So, we expect that the CrZrCoZ alloys are promising candidates in spintronic applications in future.

Key words: quaternary Heusler alloys, electronic structure, magnetic properties, Curie temperature

中图分类号: (Intermetallic compounds)

71.20.Lp

85.75.Dd (Magnetic memory using magnetic tunnel junctions) 75.50.-y (Studies of specific magnetic materials) 77.80.B- (Phase transitions and Curie point)

魏小平, 曹铁义, 孙小伟, 高强, 高配峰, 高治磊, 陶小马. Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study[J]. 中国物理B, 2020, 29(7): 77105-077105.

Xiao-Ping Wei(魏小平), Tie-Yi Cao(曹铁义), Xiao-Wei Sun(孙小伟), Qiang Gao(高强), Peifeng Gao(高配峰), Zhi-Lei Gao(高治磊), Xiao-Ma Tao(陶小马). Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study[J]. Chin. Phys. B, 2020, 29(7): 77105-077105.

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Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study

Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study

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