二维材料CrPS4电子自旋密度的研究

为探究二维磁性材料CrPS₄的电子性质,依据拓扑学原理,运用密度泛函理论,对该团簇的电子性质进行了具体研究分析,从团簇的原子电荷量、构型布居数及电子自旋密度3个方面出发,经分析后得到如下结论:团簇CrPS₄ 3种原子中,S原子为团簇电子受体,Cr、P原子为电子供体,且Cr原子向外提供的电荷量要多于P原子,构型2^{(4)电子流动性最大;从原子轨道角度来看,电子主要由S原子的3s轨道、Cr原子的4s和3d轨道、P原子的3s和3p轨道流向S原子的3p、3d和4f轨道、Cr原子的4p和4f轨道及P原子的3d和4f轨道;相较于非金属原子来说,金属原子电子自旋密度更大,外层电子的流动性更强,活泼性更好,构型8(4)与构型1(4)}的Cr原子活泼性最强;另外,通过对其原子间自旋密度值进行细致观察,发现其值与稳定性有一定关系。

Study on electron spin density of two-dimensional material CrPS4

To explore the electronic properties of the two-dimensional magnetic material CrPS₄, based on the principle of topology, the electronic properties of the cluster were studied and analyzed by density functional theory. Through analysis of thecharge amount of atoms, populations of configurations, and electron spin density, the following conclusions were drawn: among the three atoms of the cluster CrPS₄, S atom was the cluster electron acceptor, Cr and P atoms were the electron donors.The amount of charges provided by Cr atom to the outside were more than those provided by P atom, and electrons of configuration 2⁽⁴⁾ had the greatest mobility. From the perspective of atomic orbitals, electrons mainly flowed from the 3s orbital of S atom, 4s and 3d orbitals of Cr atom, and 3s and 3p orbitals of P atom to 3p, 3d, and 4f orbitals of S atom, 4p and 4f orbitals of Cr atom, and 3d and 4f orbitals of P atom.Compared with non-metal atoms, metal atoms had higher electron spin density and more mobility of outer electrons.The Cr atom of configuration 8⁽⁴⁾ and configuration 1⁽⁴⁾ was the most active.Besides, through careful observation of the interatomic spin density values of CrPS₄, it was found that the value had certain relationship with stability.