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Pressure-induced transitions in FePS$_3$: Structural, magnetic and electronic properties

Shiyu Deng, Siyu Chen, Bartomeu Monserrat, Emilio Artacho, Siddharth S. Saxena

SciPost Phys. 15, 020 (2023) · published 20 July 2023


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.

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