Abstract
In this paper, we explored metastable phases showing large intrinsic spin Hall conductivity (SHC) in bulk tungsten (W) using a crystal structure search scheme based on an evolutionary algorithm (EA) and first-principles calculations. W has been known to have the most stable phase with the body-centered-cubic (bcc) structure and the metastable phase with a cubic structure , the latter of which shows larger SHC in . Through the EA search, we obtained 15 metastable structures in addition to and and found that orthorhombic and structures show larger SHC at the Fermi level. The structure is formed by adding a fourfold helical distortion along the [110] direction to bcc and the structure is obtained by further distortion of . Although the energies are higher by about 300 meV/atom than that of bcc, the SHC values at the Fermi level are 1710 ( for and 1573 ( for , which are almost twice as large as that of and exceed 1455 ( calculated for .
- Received 28 October 2022
- Accepted 18 January 2023
DOI:https://doi.org/10.1103/PhysRevMaterials.7.026202
©2023 American Physical Society