Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations

Abstract

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 ~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.

References in corpus (3)

• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• Structural and electronic phase transitions in FePS${}_3$ under the application of pressure
• Crystal structure optimisation using an auxiliary equation of state

Cited by in corpus (10)

• Highly sensitive spin-flop transition in antiferromagnetic van-der Waals material MPS3 (M = Ni and Mn)
• Evolution of magnetic order in van-der-Waals antiferromagnet FePS${}_3$ through insulator-metal transition
• Tunable strong coupling of mechanical resonance between spatially separated FePS${}_3$ nanodrums
• Pressure-driven electronic and structural phase transition in intrinsic magnetic topological insulator MnSb2Te4
• Raman and first-principles study of the pressure induced Mott-insulator to metal transition in bulk FePS${}_3$
• First-principles LCAO study of the low and room temperature phases of CdPS${}_3$
• Comparative structural evolution under pressure of powder and single crystals of the layered antiferromagnet FePS${}_3$
• Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
• An \textit{ab initio} study of magnetic structure transitions of FePS${}_3$ under high pressure
• Pressure-induced transitions in FePS${}_3$: Structural, magnetic and electronic properties