论文标题
单层FEPS3中的轨道和磁性排序：DFT+U研究
Orbital and magnetic ordering in single-layer FePS3: A DFT+U study
论文作者
论文摘要
在可以通过去角质制备的众多2D系统中，由于其宽范围的光响应，其不寻常的Ising型磁性和Spintronic Nano-devices中的可能应用，最近三硫化铁（FEPS3）最近引起了很多关注。尽管有各种实验和理论计算报告，但在识别其磁接地状态时仍然存在不确定性。在本文中，我们使用密度函数理论研究了单层FEPS3的结构和磁性。我们的发现表明，轨道顺序导致铁原子对之间的距离变化为0.14 Angstrom。这些晶格扭曲，尽管小，但触发了不同的（铁磁和抗铁磁磁性）交换耦合，因此基态由沿长Fe-fe键的铁磁性对齐的曲折链链组成，这些链条沿着长Fe-fe键，这些键在沿较短的Fe-fe键沿抗feermagnet上伴侣。在DFT+U框架内，我们将包括海森伯格，单离子各向异性，dzyaloshinskii-Moriya和Biquadratic相互作用在内的自旋哈密顿式参数化。使用U = 2.22EV可以在2D FEPS3中对电子带隙和Neel温度进行一致的描述。
Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications in spintronic nano-devices. Despite various experimental and theoretical-computational reports, there are still uncertainties in identifying its magnetic ground state. In this paper, we investigate the structural and magnetic properties of single-layer FePS3 by using Density Functional Theory. Our findings show that orbital ordering leads to a variation in distance between pairs of iron atoms by 0.14 Angstrom. These lattice distortions, albeit small, trigger different (ferromagnetic and antiferromagnetic) exchange couplings so that the ground state consists of ferromagnetically aligned zigzag chains along the long Fe-Fe bonds which couple antiferromagnetically along the shorter Fe-Fe bonds. Within the DFT+U framework, we parameterize a spin Hamiltonian including Heisenberg, single-ion anisotropy, Dzyaloshinskii-Moriya and biquadratic interactions. Using U=2.22eV gives a consistent description of both the electronic band gap and the Neel temperature in 2D FePS3.
