First-principles investigation on the transport properties of quaternary CoFeRGa (R = Ti, V, Cr, Mn, Cu, and Nb) Heusler compounds

doi:10.1039/d0cp03226c

	First-principles investigation on the transport properties of quaternary CoFeRGa (R = Ti, V, Cr, Mn, Cu, and Nb) Heusler compounds
	Shi, Beibei 3; Li, Jingyu 1; Zhang, Chi 4; Zhai, Wenya 3; Jiang, Shujuan 3; Wang, Wenxuan 3; Chen, Dong 3; Yan, Yuli 3; Zhang, Guangbiao 3; Liu, Peng-Fei 2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2020-10-28
卷号	22
ISSN号	1463-9076
DOI	10.1039/d0cp03226c
通讯作者	Zhang, Guangbiao(gbzhang@vip.henu.edu.cn) ; Liu, Peng-Fei(pfliu@ihep.ac.cn)
英文摘要	The Heusler alloys CoFeRGa (R = Ti, V, Cr, Mn, Cu, and Nb) have similar chemical compositions, but exhibit remarkably distinct electronic structures, magnetism and transport properties. These structures cover an extensive range of spin gapless semiconductors, half-metals, semiconductors and metals with either ferromagnetic, ferrimagnetic, antiferromagnetic, or nonmagnetic states. The Heusler alloys have three types of structures, namely, type-I, type-II, and type-III. By means of first-principles calculation combined with the Boltzmann equation within the consideration of spin-freedom, we explore the transport feature of the most stable structure (type-I). In addition, we provide evidence that all the considered materials are mechanically and dynamically stable, possessing high strength and toughness to resist compression and tensile strain. Moreover, the distinct electronic (metallic, insulating, and half-metallic) properties and magnetic behaviors originate mainly from a cooperative electron transfer and electronic structures have been verified by our calculation. Finally, we found that the tunable electronic structure with varied atomic numbers has significant influence on the spin-Seebeck effect. Correspondingly, the calculated spin-Seebeck coefficient of CoFeCrGa is -60.29 mu V K-1 at 300 K, which is larger than that of other quaternary Heusler compounds. Our results provide a band-engineering platform to design Heusler structures with different electronic behaviors in isomorphic compounds, which provide the way for accelerating the pre-screening of materials to advance and for using the quaternary Heusler compounds for potential applications in spin caloritronic devices.
资助项目	National Natural Science Foundation of China[11674083] ; National Natural Science Foundation of China[21603056] ; National Natural Science Foundation of China[11305046] ; Foundation of Henan Province[182106000023] ; Foundation of Henan Province[182300410227]
WOS关键词	GENERALIZED GRADIENT APPROXIMATION ; HIGH THERMOELECTRIC PERFORMANCE ; MOLECULES ; CRYSTALS ; POWER ; SNTE
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000581596800033
资助机构	National Natural Science Foundation of China ; Foundation of Henan Province
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/104630]
专题	中国科学院合肥物质科学研究院
通讯作者	Zhang, Guangbiao; Liu, Peng-Fei
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Spallat Neutron Source Sci Ctr, Dongguan 523803, Peoples R China 3.Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Int Joint Res Lab New Energy Mat & Devices Henan, Kaifeng 475004, Peoples R China 4.Henan Univ Technol, Coll Elect Engn, Zhengzhou 450001, Peoples R China
推荐引用方式 GB/T 7714	Shi, Beibei,Li, Jingyu,Zhang, Chi,et al. First-principles investigation on the transport properties of quaternary CoFeRGa (R = Ti, V, Cr, Mn, Cu, and Nb) Heusler compounds[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22.
APA	Shi, Beibei.,Li, Jingyu.,Zhang, Chi.,Zhai, Wenya.,Jiang, Shujuan.,...&Liu, Peng-Fei.(2020).First-principles investigation on the transport properties of quaternary CoFeRGa (R = Ti, V, Cr, Mn, Cu, and Nb) Heusler compounds.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22.
MLA	Shi, Beibei,et al."First-principles investigation on the transport properties of quaternary CoFeRGa (R = Ti, V, Cr, Mn, Cu, and Nb) Heusler compounds".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22(2020).