论文标题
二维铁磁材料的高通量计算和结构原型分析
High-throughput computation and structure prototype analysis for two-dimensional ferromagnetic materials
论文作者
论文摘要
我们执行高通量的第一原理计算来搜索高居里温度（$ t _ {\ rm c} $）二维铁磁（2DFM）材料。我们确定79 2DFM材料并计算其$ t _ {\ rm c} $，其中co $ _2 $ f $ _2 $具有最高的$ t _ {\ rm c} $ = 541K，远高于室温。 79 2DFM材料根据其结构相似性分类为不同的结构原型。我们执行确定的独立性筛选和稀疏操作员（SISSO）分析，以探索$ t _ {\ rm c} $与材料结构之间的关系。结果表明，磁原子，较大的局部磁矩和更多相邻磁原子之间距离较短的2DFM材料更有可能具有更高的$ t _ {\ rm c} $。
We perform high-throughput first-principles computations to search the high Curie temperature ($T_{\rm C}$) two-dimensional ferromagnetic (2DFM) materials. We identify 79 2DFM materials and calculate their $T_{\rm C}$, in which Co$_2$F$_2$ has the highest $T_{\rm C}$=541K, well above the room temperature. The 79 2DFM materials are classified into different structural prototypes according to their structural similarity. We perform sure independence screening and sparsifying operator (SISSO) analysis to explore the relation between $T_{\rm C}$ and the material structures. The results suggest that the 2DFM materials with shorter distance between the magnetic atoms, larger local magnetic moments and more neighboring magnetic atoms are more likely to have higher $T_{\rm C}$.
