论文标题
首先计算中压力诱导的绝缘体到金属过渡的起源
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
论文作者
论文摘要
已经在范德华化合物硫代磷酸铁（FEPS3）中使用了第一原理计算在原子轨道方法与混合型Hartree Hartree-Hartree-fft-DFT B3LYP函数的周期性线性组合中研究了压力诱导的绝缘体对金属转变（IMT）。我们的计算在〜15 GPA时正确地重现IMT，并伴随着单位细胞体积和VDW间隙的减小。我们从对预测状态密度的详细分析中发现，磷原子的3P状态在传导带的底部有显着贡献。结果，由于在压力下沿C轴方向沿磷或硫原子的相对位移引起的FEPS3的电子结构的变化而发生了条带隙的崩溃。
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.
