Uncovering Design Principles in 2D Honeycomb–Kagome Magnetic Materials through High-Throughput Calculation

Since the discovery of graphene, two-dimensional (2D) materials have attracted considerable interest, due to their unique electronic and magnetic properties. This study investigates 530 honeycomb-kagome lattices (H2K3), analyzing their structural preferences, thermodynamic stability, and magnetic properties via high-throughput first-principles calculations. Expanding the elemental diversity of honeycomb-kagome lattices reveals that certain elemental combinations favor flat, thermodynamically stable structures and specific magnetic configurations. Specifically, chalcogen (O, S, Se, Te) and pnictogen (N, P, As, Sb) combinations with transition metals show flat and stable structures. Magnetic analysis identifies 29 ferromagnetic and 10 antiferromagnetic states with out of plane easy axes. These candidates include metals and half-metals with high curie tempareture beyond room tempareture. This work broadens elemental diversity, providing critical insights and valuable guidelines for designing next-generation spintronics and quantum information devices based on 2D magnetic materials.