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Origin of pressure‐induced insulator‐to‐metal transition in the van der Waals compound FePS ~3~ from first‐principles calculations by Robert A. Evarestov; Alexei Kuzmin is a Chemistry article available to read on EtoBox.

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Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS 3 ) using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid Hartree-Fock-DFT B3LYP functional. Our calculations reproduce correctly the IMT at 15 GPa, which is accompanied by a reduction of the unit cell volume and of the vdW gap. We found from the detailed analysis of the projected density of states that the 3p states of phosphorus atoms contribute significantly at the bottom of the conduction band. As a result, the collapse of the band gap occurs due to changes in the electronic structure of FePS 3 induced by relative displacements of phosphorus or sulfur atoms along the c-axis direction under pressure.

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Author

Robert A. Evarestov; Alexei Kuzmin

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2020

Language

EN

Field

Chemistry (Physical Sciences)