title: Pressure-induced structural and spin transitions of Fe3S4.
abstract: Greigite (Fe3S4), isostructural with Fe3O4has 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 Fe3S4under high pressure has been conducted by first-principle calculations based on density functional theory. The results show that a first-order phase transition of Fe3S4would 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 Fe3S4are also determined. Our results not only give some clues to explore novel materials by utilizing Fe3S4but also shed light on the fundamental information of Fe3O4, as well as those of other SP-AB2X4compounds.
authors.affiliation: Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University and School of Earth and Space Sciences, Peking University, Beijing 100871, P. R. China.
authors.forename: Shengxuan
authors.initials: S
authors.lastname: Huang
authors.affiliation: Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University and School of Earth and Space Sciences, Peking University, Beijing 100871, P. R. China.
authors.forename: Duan
authors.initials: D
authors.lastname: Kang
authors.affiliation: State key laboratory of geological processes and mineral resources, China University of Geosciences (Wuhan), 430074, P. R. China.
authors.forename: Xiang
authors.initials: X
authors.lastname: Wu
authors.affiliation: Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University and School of Earth and Space Sciences, Peking University, Beijing 100871, P. R. China.
authors.forename: Jingjing
authors.initials: J
authors.lastname: Niu
authors.affiliation: Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University and School of Earth and Space Sciences, Peking University, Beijing 100871, P. R. China.
authors.forename: Shan
authors.initials: S
authors.lastname: Qin