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 ZXM₃, 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.

Keywords

AB initio simulation / bulk material / computational materials science / high-throughput computing / materials database

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2024 The Author(s). Materials Genome Engineering Advances published by Wiley-VCH GmbH on behalf of University of Science and Technology Beijing.