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.
Cited by 1
Authors / Affiliations: mappings to Contributors and OrganizationsSee all Organizations.
- 1 University of Cambridge
- 2 Basque Foundation for Science / Ikerbasque
- 3 CIC nanoGUNE
- 4 British Management University
- Cambridge Trust (through Organization: University of Cambridge)
- Department for Business, Energy and Industrial Strategy, UK Government
- Ministerio de Ciencia e Innovación
- UK Research and Innovation
- University of Cambridge