High-throughput search of novel magnetic materials: TT'X (T-transition metals, X-B,Al,Ga).

We conducted a high-throughput search for novel altermagnets using a density functional theory (DFT)-based approach, focusing on Boron and Aluminium-based magnetic materials. Our initial screening of the Materials Project database targeted compounds in specific symmetry groups that allow for altermagnetism and contain 3d- or 4d-transition metals, yielding 551 candidates. We then performed detailed DFT calculations, including both GGA and GGA+U approximations, for materials with antiferromagnetic ground states. This analysis identified 16 potential altermagnetic materials with momentum-dependent spin-splitting. We also computed magnetic exchange and anisotropy parameters using DFT and estimated the Curie temperature via classical Monte Carlo simulations. Additionally, we discovered 6 materials with ferromagnetic ground states. The results, including the analysis of anomalous and spin Hall effects, will be discussed.