论文标题
在亚稳态铁磁MPX $ _3 $单层中的拓扑阶段的预测
Prediction of topological phases in metastable ferromagnetic MPX$_3$ monolayers
论文作者
论文摘要
进行密度功能理论计算以研究$ m $ p $ p $ x_3 $的电子和拓扑性能（$ m $ = m $ = m = mn，fe，co，ni和$ x $ = s，se，se）单层单层中的单层单层。我们发现FM MNPSE $ _3 $单层托管拓扑半学签名在包括旋转轨道耦合（SOC）时会散布。这些发现得到了浆果曲率和Chern数的明确计算。对Hubbard- $ u $参数的选择进行了详尽的讨论，以及使用混合功能方法的影响。频段反转和相关拓扑特征的存在与形式主义有关。然而，通过应用外部双轴应变来实现拓扑阶段的途径。在杂种功能的图像中，拓扑带结构在15％（17 GPA）的压力下恢复。目前的工作为揭示了亚稳态铁磁阶段的新拓扑阶段提供了潜在的途径。
Density functional theory calculations are carried out to study the electronic and topological properties of $M$P$X_3$ ($M$ = Mn, Fe, Co, Ni, and $X$ = S, Se) monolayers in the ferromagnetic (FM) metastable magnetic state. We find that FM MnPSe$_3$ monolayers host topological semimetal signatures that are gapped out when spin-orbit coupling (SOC) is included. These findings are supported by explicit calculations of the Berry curvature and the Chern number. The choice of the Hubbard-$U$ parameter to describe the $d$-electrons is thoroughly discussed, as well as the influence of using a hybrid-functional approach. The presence of band inversions and the associated topological features are found to be formalism-dependent. Nevertheless, routes to achieve the topological phase via the application of external biaxial strain are demonstrated. Within the hybrid-functional picture, topological band structures are recovered under a pressure of 15% (17 GPa). The present work provides a potential avenue for uncovering new topological phases in metastable ferromagnetic phases.
