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High-throughput computation and structure prototype analysis for two-dimensional ferromagnetic materials
Zhen-Xiong Shen, Chuanxun Su, Lixin He
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We perform high-throughput first-principles computations to search the high Curie temperature (T_C) two-dimensional ferromagnetic (2DFM) materials. We identify 79 2DFM materials and calculate their T_C, in which Co₂F₂ has the highest T_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_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_C.
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