High-throughput computation and structure prototype analysis for two-dimensional ferromagnetic materials

2022/05/28 by Zhen-Xiong Shen, Shen, Zhen-Xiong, Chuanxun Su +3 · 1 citation
Materials Science · #2D Materials and Applications #FOS: Physical sciences #Ga2O3 and related materials #Graphene research and applications #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2205.14286

openalex publication_date 2022/05/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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 Co₂F₂ 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}.

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• Exploring the magnetic landscape of easily-exfoliable two-dimensional materials

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