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

Abstract

AbstractWe perform high-throughput first-principles computations to search the high Curie temperature (TC) two-dimensional ferromagnetic (2DFM) materials. We identify 79 2DFM materials and calculate their TC, in which Co2F2 has the highest TC = 541 K, 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 TC 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 TC.