Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS from first-principles calculations.

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ID: 101673
2020
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Abstract
Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS ) 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 induced by relative displacements of phosphorus or sulfur atoms along the c-axis direction under pressure.
Reference Key
evarestov2020originjournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Evarestov, Robert A;Kuzmin, Alexei;
Journal journal of computational chemistry
Year 2020
DOI
10.1002/jcc.26178
URL
Keywords
high pressure feps3 first principles calculations insulator-to-metal transition layered compound

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