Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl

doi:10.1016/j.jssc.2017.01.002

	Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl
	Wei, Xiao-Ping 1; Sun, Weiwei 2,3; Zhang, Ya-Ling4 ; Sun, Xiao-Wei 1; Song, Ting 1; Wang, Ting 1; Zhang, Jia-Liang 1; Su, Hao 7; Deng, Jian-Bo 5; Zhu, Xing-Feng 6
刊名	JOURNAL OF SOLID STATE CHEMISTRY
	2017-03-01
卷号	247 页码:97-104
关键词	Heusler alloys Density of states Fermi surface Curie temperature Optical properties
ISSN号	0022-4596
DOI	10.1016/j.jssc.2017.01.002
英文摘要	Using full-potential local-orbital minimum-basis along with spin-polarized relativistic Korringa-Kohn-Rostoker methods, we study the electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl alloy. The alloy with Li2AgSb and Cu2MnAl structures are compared in terms of magnetic properties, and the electronic structures in two structures are also discussed. According to the calculated electronic states, it finds that the Zr2CoAl with Li2AgSb structure is half-metallic ferromagnet with an integral magnetic moment of 2.00 mu(beta), meanwhile we also notice the d-d and p-d hybridizations are responsible for the formation of minority-spin gap, furthermore, the fat-bands are applied to discuss the mixture between d and p electrons in the vicinity of the Fermi level. The Fermi surfaces related to the valence bands are constructed, and it is found that the spin-up valence bands 26, 27 and 28 across the Fermi energy dominate the nature of electrons. By mapping the system onto a Heisenberg Hamiltonian, we obtain the exchange coupling parameters, and observe that the Zr(A)-Co(C) and Zr(A)-Zr(B) interactions provide a major contribution for exchange interactions. Based on the calculated exchange coupling parameters, the Curie temperature is estimated to be 287.86 K at equilibrium, and also the dependence of Curie temperature on lattice constant related to the tunable Curie temperature in Zr2CoAl alloy is studied. Finally, we report the optical properties of Zr2CoAl alloy, and present the photon energy dependence of the absorption, the optical conductivity and the loss function.
资助项目	Young Scholars Science Foundation of Lanzhou Jiaotong University[2015028] ; National Natural Science Foundation of China[11647151] ; Scientific Research Project of Gansu Province[2016-B029]
WOS关键词	HALF-METALLIC PROPERTIES ; FULL-HEUSLER COMPOUNDS ; MAGNETIC-PROPERTIES ; EXCHANGE INTERACTIONS ; ALLOYS ; 1ST-PRINCIPLES ; GA ; SPINTRONICS ; COMPOUND ; Z=AL
WOS研究方向	Chemistry
语种	英语
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
WOS记录号	WOS:000394478200015
资助机构	Young Scholars Science Foundation of Lanzhou Jiaotong University ; National Natural Science Foundation of China ; Scientific Research Project of Gansu Province
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/44465]
专题	中国科学院近代物理研究所
通讯作者	Wei, Xiao-Ping
作者单位	1.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China 2.KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden 3.Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden 4.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 5.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China 6.Nanjing Normal Univ, Dept Phys, Nanjing 210023, Peoples R China 7.Lanzhou Jiaotong Univ, Anning West Rd 88, Lanzhou 730070, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Wei, Xiao-Ping,Sun, Weiwei,Zhang, Ya-Ling,et al. Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl[J]. JOURNAL OF SOLID STATE CHEMISTRY,2017,247:97-104.
APA	Wei, Xiao-Ping.,Sun, Weiwei.,Zhang, Ya-Ling.,Sun, Xiao-Wei.,Song, Ting.,...&Zhu, Xing-Feng.(2017).Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl.JOURNAL OF SOLID STATE CHEMISTRY,247,97-104.
MLA	Wei, Xiao-Ping,et al."Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl".JOURNAL OF SOLID STATE CHEMISTRY 247(2017):97-104.