Abstract
Spin Hall effect (SHE) has its special position in spintronics. To gain new insight into SHE and to identify materials with substantial spin Hall conductivity (SHC), we performed high-precision high-throughput ab initio calculations of the intrinsic SHC for over 20,000 nonmagnetic crystals. The calculations revealed a strong relationship between the magnitude of the SHC and the crystalline symmetry, where a large SHC is typically associated with mirror symmetry-protected nodal line band structures. This database includes 11 materials with an SHC comparable to or even larger than that of Pt. Materials with different types of spin currents were additionally identified. Furthermore, we found that different types of spin current can be obtained by rotating applied electrical fields. This improves our understanding and is expected to facilitate the design of new types of spin-orbitronic devices.
Highlights
Even though the extrinsic spin Hall effect (SHE) was predicted almost 50 years ago[1,2], the SHE did not receive extensive attention until the last decade, after theoretical studies of its intrinsic mechanism[3,4] and its experimental observation[5,6,7]
Most of the materials we studied are in the Inorganic Crystal Structure Database (ICSD) database[23], which contains details of real materials that have been experimentally characterized
Generalized gradient approximation (GGA)-level calculations would be useful even for those materials characterized by strong correlations
Summary
Even though the extrinsic spin Hall effect (SHE) was predicted almost 50 years ago[1,2], the SHE did not receive extensive attention until the last decade, after theoretical studies of its intrinsic mechanism[3,4] and its experimental observation[5,6,7]. The advantages of strong SHE materials, which are of central importance for the detection, generation, and manipulation of spin currents suggested the necessity of performing large-scale screening to identify the most suitable materials for spintronics devices Such large-scale screening would be highly impractical, as quantitative determination of the spin Hall conductivity (SHC) by electrical measurement requires integrating each material separately into a complex multicomponent microscopic transport device[9,10,11]. The large intrinsic SHC of Pt16–19 or the predicted sign change of the SHC from Pt to Ta were experimentally observed[20,21] This database is anticipated to be helpful for selecting new materials with a spinto-charge conversion, even if the predicted values are not expected to be precisely reproducible in experiments. We did not attempt to evaluate these parameters in this study, we note that the charge conductivity is straightforward to measure experimentally; the SHAs can be obtained from our calculations for materials for which the conductivity is experimentally known
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