Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
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DOI：
10.1002/jcc.26178
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发表时间：
2020-02-24
影响因子：
3
通讯作者：
Kuzmin, Alexei
中科院分区：
文献类型：
--
作者：
Evarestov, Robert A.;Kuzmin, Alexei
采用周期线性组合原子轨道方法和混合Hartree-Fock-DFT B3LYP泛函，采用第一性原理方法研究了货车德瓦耳斯化合物硫代磷酸铁（FePS 3）的压致绝缘体-金属相变（IMT）.我们的计算正确地再现IMT在类似于15 GPa，这是伴随着减少的晶胞体积和vdW间隙。通过对投影态密度的详细分析，我们发现磷原子的3p态在导带底部有显著的贡献。结果，由于在压力下磷或硫原子沿沿着c轴方向的相对位移引起的FePS 3的电子结构的变化，发生带隙的塌陷。
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.