Affiliation:
1. University of Cambridge
2. CIC nanoGUNE
3. Ikerbasque
4. British Management University
Abstract
FePS_33 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 UU 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.
Funder
Cambridge Trust
Department for Business, Energy and Industrial Strategy, UK Government
Ministerio de Ciencia e Innovación
UK Research and Innovation
University of Cambridge
Subject
General Physics and Astronomy
Cited by
1 articles.
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