High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds

Abstract Spin Hall effect (SHE) provides a promising solution to the realization of advantageous functionalities for spin‐based recording and information processing. In this work, we conduct high‐throughput calculations on the spin Hall conductivity (SHC) of antiperovskite compounds with the composition ZXM 3 , where Z is a nonmetal, X is a metal, and M is a platinum group metal. From an initial database over 4500 structures, we screen 295 structurally stable compounds and identify 24 compounds with intrinsic SHC exceeding 500 (ℏ/e) (Ω⁻ 1 cm⁻ 1 ). We reveal a strong dependence of SHC on spin‐orbit coupling‐induced energy splitting near the Fermi level. In addition, SHCs can be regulated through proper doping of electrons or holes. The present work establishes high‐throughput database of SHC in antiperovskites which is crucial for designing future electric and spintronic devices.