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The layered metal phosphorous trisulfide FePS$_3$ is reported to be a Mottinsulator at ambient conditions and to undergo structural and insulator-metalphase transitions under pressure. However, the character of the resultingmetallic states has not been understood clearly so far. Here, we theoreticallystudy the phase transitions of FePS$_3$ using first-principles methods based ondensity functional theory and embedded dynamical mean field theory. We findthat the Mott transition in FePS$_3$ can be orbital-selective, with $t_{2g}$states undergoing a correlation-induced insulator-to-metal transition while$e_g$ states remain gapped. We show that this orbital-selective Mott phase,which occurs only when non-hydrostatic pressure is used, is a bad metal (ornon-Fermi liquid) with large fluctuating moments due to Hund's coupling.Further application of pressure increases the crystal-field splitting andconverts the system to a conventional Fermi liquid with low-spin configurationsdominant. Our results show that FePS$_3$ is a novel example of a system thatrealizes an orbital-selective Mott phase, allowing tuning between correlatedand uncorrelated metallic properties in an accessible pressure range ($\leq$ 18GPa).

Orbital-selective Mott phase and non-Fermi liquid in FePS$_3$