论文标题
压力诱导的相变时，对分层FEPSE3中化学键的拓扑分析
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
论文作者
论文摘要
理论上已经在三层三磷（FEPSE3）中研究了两个压力诱导的相变。 FEPSE3中化学键的拓扑分析是基于原子轨道（LCAO）方法（通过混合hartree hartree-fock-fft b3lyp函数）的定期线性组合（LCAO）的定期线性组合进行的。大约6 GPA处的第一个过渡伴随着从R-3到C2/m的对称变化，而半导体到金属转变（SMT）发生在约13 GPA，导致从C2/M到P-31M的对称性变化。我们发现，由于在压力下，磷或硒原子的相对位移引起的FEPSE3的电子结构的变化发生了大约13 GPA的带隙在13 GPA上发生。对电子密度及其拉普拉斯的拓扑分析的结果表明，压力不仅改变了原子间距离，而且会改变内层和层间磷原子之间的键本性。在两个非金属FEPSE3阶段中不存在层间p-p相互作用，而SMT后，内部p-p相互作用削弱了，并且层间p-p相互作用出现。
Two pressure-induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (FePSe3). Topological analysis of chemical bonding in FePSe3 has been performed based on the results of first-principles calculations within the periodic linear combination of atomic orbitals (LCAO) method with hybrid Hartree-Fock-DFT B3LYP functional. The first transition at about 6 GPa is accompanied by the symmetry change from R-3 to C2/m, whereas the semiconductor-to-metal transition (SMT) occurs at about 13 GPa leading to the symmetry change from C2/m to P-31m. We found that the collapse of the band gap at about 13 GPa occurs due to changes in the electronic structure of FePSe3 induced by relative displacements of phosphorus or selenium atoms along the c-axis direction under pressure. The results of the topological analysis of the electron density and its Laplacian demonstrate that the pressure changes not only the interatomic distances but also the bond nature between the intralayer and interlayer phosphorus atoms. The interlayer P-P interactions are absent in two non-metallic FePSe3 phases while after SMT the intralayer P-P interactions weaken and the interlayer P-P interactions appear.
