Computational prediction of ferromagnetic AT6X6 kagome compounds

Abstract

We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many previously reported structures and predicts several additional stable candidates. Within collinear spin configurations, we find that Fe-based systems predominantly adopt antiferromagnetic ground states, whereas Mn-based analogues exhibit a more balanced distribution between ferromagnetic and antiferromagnetic order. For compounds exhibiting several nearly degenerate collinear configurations, we analyze the nature of their magnetic ground states, assess the possible emergence of non-collinear order, and discuss the limitations and uncertainties inherent to standard density-functional approaches. Our electronic-structure analysis further reveals that newly predicted ferromagnetic kagome systems display characteristic features of topological metals, with rich magnetic configurations that can be tuned by chemical substitution. Overall, these ferromagnetic kagome compounds constitute a broad and still largely unexplored materials platform for the emergence of exciting magneto-transport phenomena.

References in corpus (8)

• Discovery of a quantum limit Chern magnet TbMn6Sn6
• Topological charge-entropy scaling in kagome Chern magnet TbMn${}_6$Sn${}_6$
• Large anomalous Hall effect in the kagome ferromagnet LiMn${}_6$Sn${}_6$
• Flat optical conductivity in the topological kagome magnet TbMn${}_6$Sn${}_6$
• High-throughput screening for boride superconductors
• Topological magnon in exchange frustration driven incommensurate spin spiral of a kagome lattice YMn${}_6$Sn${}_6$
• Discovery and Synthesis of a Family of Boride Altermagnets
• Competing Magnetic Phases in Li-Fe-Ge Kagome Systems