TY  - JOUR
PB  - SciPost Foundation
DO  - 10.21468/SciPostPhys.15.1.020
TI  - Pressure-induced transitions in FePS$_3$: Structural, magnetic and electronic properties
PY  - 2023/07/20
UR  - https://scipost.org/SciPostPhys.15.1.020
JF  - SciPost Physics
JA  - SciPost Phys.
VL  - 15
IS  - 1
SP  - 020
A1  - Deng, Shiyu
AU  - Chen, Siyu
AU  - Monserrat, Bartomeu
AU  - Artacho, Emilio
AU  - Saxena, Siddharth
AB  - FePS$_3$ is a prototype van der Waals layered antiferromagnet and a Mott insulator under ambient conditions, which has been recently reported to go through a pressure-induced dimensionality crossover and an insulator-to-metal transition. These transitions also lead to the appearance of a novel magnetic metallic state. To further understand these emergent structural and physical properties, we have performed a first-principles study using van der Waals and Hubbard $U$ corrected density functional theory including a random structure search. Our computational study attempts to interpret the experimental coexistence of the low- and intermediate-pressure phases and we predict a novel high-pressure phase with distinctive dimensionality and different possible origins of metallicity.
ER  -

@Article{10.21468/SciPostPhys.15.1.020,
	title={{Pressure-induced transitions in FePS$_3$: Structural, magnetic and electronic properties}},
	author={Shiyu Deng and Siyu Chen and Bartomeu Monserrat and Emilio Artacho and Siddharth S. Saxena},
	journal={SciPost Phys.},
	volume={15},
	pages={020},
	year={2023},
	publisher={SciPost},
	doi={10.21468/SciPostPhys.15.1.020},
	url={https://scipost.org/10.21468/SciPostPhys.15.1.020},
}