Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 41, Issue 14, Pages 1337-1344Publisher
WILEY
DOI: 10.1002/jcc.26178
Keywords
FePS3; first principles calculations; high pressure; insulator-to-metal transition; layered compound
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Funding
- Latvian Council of Science project [lzp-2018/2-0353]
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Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS3) 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 similar to 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 FePS3 induced by relative displacements of phosphorus or sulfur atoms along the c-axis direction under pressure.
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