Supporting data for Computational search for materials having a giant anomalous Hall effect in the pyrochlore and spinel crystal structures

Abstract

Ferromagnetic pyrochlore and spinel materials with topological flat bands are of interest for their potential to exhibit a giant anomalous Hall effect (AHE). In this work, we present computational predictions of stability and electronic structure for 448 compositions within the pyrochlore (𝐴2⁢𝐵2⁢O7) and spinel (𝐴⁢𝐵2⁢O4) frameworks. Of these, 92 are predicted to be thermodynamically stable or close (<100 meV/atom) to the convex hull, with trends deviating from expectations based on ionic radius-ratio rules. Thirteen are predicted to adopt a ferromagnetic ground state among the collinear configurations considered. Two additional materials meeting these criteria were also identified from open materials databases. Calculations of anomalous Hall angles (AHA) and conductivities reveal that 11 of the screened materials are promising candidates for spintronic applications requiring high electronic conductivity and a giant AHE. Our results suggest that the AHA can be further enhanced by tuning the Fermi level, for example, through chemical doping. Using this approach, we identify five materials whose AHA exceed 0.2 under the approximation of collinear magnetism. Notably, A⁢g2⁡P⁢t2⁢O7 exhibits a high AHA of 0.405 when its Fermi level is optimized. These findings provide a roadmap for the targeted synthesis of new pyrochlore and spinel compounds with enhanced AHE properties. They also broaden the compositional design space for these structures and support the discovery of high-performance materials for next-generation spintronic applications.

Data set includes crystal structures, formation energies, electronic structures, and transport properties of predicted pyrochlore and spinel materials.