Pressure-induced transitions in FePS$_3$: Structural, magnetic and electronic properties
| Autor: | Deng, Shiyu, Chen, Siyu, Monserrat, Bartomeu, Artacho, Emilio, Saxena, Siddharth S |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | SciPost Phys. 15, 020 (2023) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.21468/SciPostPhys.15.1.020 |
| Popis: | 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. Comment: Re-Submission to SciPost |
| Databáze: | arXiv |
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