Pressure-induced structural and spin transitions of Fe3S4

doi:10.1038/srep46334

CORC > 北京大学 > 地球与空间科学学院

	Pressure-induced structural and spin transitions of Fe3S4
	Huang, Shengxuan ; Kang, Duan ; Wu, Xiang ; Niu, Jingjing ; Qin, Shan
刊名	SCIENTIFIC REPORTS
	2017
关键词	AUGMENTED-WAVE METHOD GREIGITE FE3S4 MAGNETIC-PROPERTIES CRYSTAL-STRUCTURE FE3O4 COMPRESSIBILITY TEMPERATURES POLYMORPHS STABILITY SPECTRA
DOI	10.1038/srep46334
英文摘要	Greigite (Fe3S4), isostructural with Fe3O4 has recently attracted great scientific interests from material science to geology due to its complicated structure and electronic and magnetic configurations. Here, an investigation into the structural, magnetic and electronic properties of Fe3S4 under high pressure has been conducted by first-principle calculations based on density functional theory. The results show that a first-order phase transition of Fe3S4 would occur from the inverse spinel (SP) structure to the Cr3S4-type (CS) structure at 3.4 GPa, accompanied by a collapse of 9.7% in the volume, a redistribution of iron cations, and a half-metal to metal transition. In the CS-Fe3S4, Fe2+ located at octahedral environment firstly undergoes a transition from high-spin (HS) state to low-spin (LS) state at 8.5 GPa and Fe3+ subsequently does at 17 GPa. The Equation of State for different phases of Fe3S4 are also determined. Our results not only give some clues to explore novel materials by utilizing Fe3S4 but also shed light on the fundamental information of Fe3O4, as well as those of other SP-AB(2)X(4) compounds.; Natural Science Foundation of China [U1232204, 41473056]; SCI(E); ARTICLE; 7
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/474028]
专题	地球与空间科学学院
推荐引用方式 GB/T 7714	Huang, Shengxuan,Kang, Duan,Wu, Xiang,et al. Pressure-induced structural and spin transitions of Fe3S4[J]. SCIENTIFIC REPORTS,2017.
APA	Huang, Shengxuan,Kang, Duan,Wu, Xiang,Niu, Jingjing,&Qin, Shan.(2017).Pressure-induced structural and spin transitions of Fe3S4.SCIENTIFIC REPORTS.
MLA	Huang, Shengxuan,et al."Pressure-induced structural and spin transitions of Fe3S4".SCIENTIFIC REPORTS (2017).