High spin polarization in formamidinium transition metal iodides: first principles prediction of novel half-metals and spin gapless semiconductors

doi:10.1039/c9cp00958b

	High spin polarization in formamidinium transition metal iodides: first principles prediction of novel half-metals and spin gapless semiconductors
	Luo, Shi-Jun 3; Huang, Hai-Ming 3; Cao, Ming-Lei 3; Jiang, Zhen-Yi 2,4; Xiong, Yong-Chen 3; Zhang, Xiong 3; Laref, Amel 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2019-08-07
卷号	21 期号:29 页码:16213-16222
ISSN号	1463-9076
DOI	10.1039/c9cp00958b
通讯作者	Huang, Hai-Ming(smilehhm@163.com)
英文摘要	The electronic structure and magnetic properties of ten formamidinium transition metal iodides in the ground state and under strain have been studied. These formamidinium transition metal iodides have a stable cubic perovskite structure. In the ground state, FAVI(3) is a spin gapless semiconductor, and FAScI(3), FATiI(3), FACrI(3), FAFeI(3), FACoI(3) and FANiI(3) are ferromagnetic half-metals. They all have 100% spin polarization and integer total magnetic moment. Under the action of strain, the high spin polarization of some formamidinium transition metal iodides can still be well maintained, and several novel spin gapless semiconductors such as FATiI(3), FAFeI(3) and FACoI(3) have been discovered. Magnetic studies show that these formamidinium transition metal iodides with half-metal, semiconductor and spin-gapless semiconductor properties have integral total magnetic moments under strain ranging from -10.0% to 10.0%. These newly discovered half-metallic ferromagnetic materials and spin gapless semiconductors have broad application prospects in the field of spintronics due to their high spin polarization.
资助项目	National Natural Science Foundation of China[11647133] ; National Natural Science Foundation of China[51872227] ; Doctoral Scientific Research Foundation of Hubei University of Automotive Technology[BK201804] ; Doctoral Scientific Research Foundation of Hubei University of Automotive Technology[BK201807] ; Natural Science Foundation of Hubei Province[2017CFB740]
WOS关键词	LEAD IODIDE ; MAGNETIC-PROPERTIES ; PEROVSKITES ; BEHAVIOR ; BLACK
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000477705800026
资助机构	National Natural Science Foundation of China ; Doctoral Scientific Research Foundation of Hubei University of Automotive Technology ; Natural Science Foundation of Hubei Province
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/133015]
专题	中国科学院近代物理研究所
通讯作者	Huang, Hai-Ming
作者单位	1.King Saud Univ, Dept Phys & Astron, Coll Sci, Riyadh, Saudi Arabia 2.Northwest Univ, Inst Modern Phys, Xian, Shaanxi, Peoples R China 3.Hubei Univ Automot Technol, Adv Funct Mat & Photoelect Technol Res Inst, Sch Sci, Shiyan, Peoples R China 4.Northwest Univ, Shaanxi Key Lab Theoret Phys Frontiers, Xian, Shaanxi, Peoples R China
推荐引用方式 GB/T 7714	Luo, Shi-Jun,Huang, Hai-Ming,Cao, Ming-Lei,et al. High spin polarization in formamidinium transition metal iodides: first principles prediction of novel half-metals and spin gapless semiconductors[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(29):16213-16222.
APA	Luo, Shi-Jun.,Huang, Hai-Ming.,Cao, Ming-Lei.,Jiang, Zhen-Yi.,Xiong, Yong-Chen.,...&Laref, Amel.(2019).High spin polarization in formamidinium transition metal iodides: first principles prediction of novel half-metals and spin gapless semiconductors.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(29),16213-16222.
MLA	Luo, Shi-Jun,et al."High spin polarization in formamidinium transition metal iodides: first principles prediction of novel half-metals and spin gapless semiconductors".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.29(2019):16213-16222.