High-throughput screening of altermagnetic materials

Altermagnets are a special class of magnetic materials that exhibit an unusual combination of features from both ferromagnets and antiferromagnets. That is, they have zero net magnetization with electronic bands that are not Kramers spin degenerate. This offers the possibility of generating spin-polarized currents without the stray magnetic fields associated with ferromagnets, making them ideal candidates for potential applications in quantum computing and energy-efficient spintronic devices. In this work, we investigate altermagnets of the form A₂X^𝑖X^𝑖𝑖 based on 𝛼-Mn₂Te₂, a well-known altermagnet, using high-throughput density functional theory calculations[1]. Promising candidates are determined by analyzing their preferred magnetic ordering and spin degeneracy. The magnetic ground states of the altermagnet candidates are then confirmed using spin-spiral calculations. Based on the presence of Kramers degeneracy in the band structure, which is linked to crystal symmetry, we classify the candidate structures as 𝑑-wave and 𝑔-wave altermagnets, as well as fully compensated ferrimagnets. Further to this, we leverage machine learning to accelerate the computational search of novel altermagnets using existing materials databases.

[1]      R. Bhattarai, P. Minch, and T. D. Rhone, “High-throughput screening of altermagnetic materials,” Phys. Rev. Mater., vol. 9, no. 6, p. 64403, Jun. 2025.