A general rule for predicting the magnetic moment of Cobalt-based Heusler compounds using compressed sensing and density functional theory

We propose a general rule for estimating the magnetic moments of Co2(cobalt)-based Heusler alloys, especially when doped with late transition metals. We come up with a descriptor that can characterise both pure Co 2 YZ compounds and the doped ones with the chemical formula Co 2 Y 1 − x M x Z (M is the dopant) using online data for magnetic moments of Heusler alloys with Co 2 YZ structure and compressive sensing approach. The newly proposed descriptor not only depends on the number of valence electrons of the compound also it depends on the number of unoccupied d-electrons in the doping site. A comparison of the performance of the proposed descriptor and the Slater-Pauling rule is made. Unlike the Slater-Pauling rule, which is only effective for half-metallic Heusler compounds, our machine-learning approach is more generic since it applies to any Co 2 YZ Heusler compounds, regardless of whether they are half-metals or not. We use this new rule to estimate the magnetic moments of a few yet-to-be-discovered Heusler compounds and compare the results to density functional theory (DFT) based calculations. Finally, we use DFT and machine learning investigations to prove their stability.