Pressure-induced structural and spin transitions of Fe₃S₄.

ABSTRACT: 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-Fe<

SUBMITTER: Huang S 

PROVIDER: S-EPMC5389354 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature