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

TL;DR

This study uses high-throughput first-principles calculations to identify and analyze 79 two-dimensional ferromagnetic materials, revealing key structural factors influencing their Curie temperatures, with Co$_2$F$_2$ exhibiting the highest $T_{ m C}$ of 541K.

Contribution

The paper introduces a comprehensive computational approach to discover 2D ferromagnetic materials and links their structural features to Curie temperature, highlighting candidates with room-temperature ferromagnetism.

Findings

Identified 79 2DFM materials with high $T_{ m C}$.

Co$_2$F$_2$ has the highest $T_{ m C}$ of 541K.

Structural features like magnetic atom distance influence $T_{ m C}$.

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 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 $T_{\rm C}$.