2025-09-18 物質・材料研究機構
図: 理論計算によってフォノン安定性・電子状態・磁性・輸送特性を含む 大規模データベースを創出。
＜関連情報＞
- https://www.nims.go.jp/press/2025/09/202509180.html
- https://www.nims.go.jp/press/2025/09/qio5uo0000004izv-att/202509180.pdf
- https://www.sciencedirect.com/science/article/abs/pii/S1359645425005981
フォノンを考慮したハイスル化合物の高スループット計算スクリーニングによる材料発見の効率化 High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery
Enda Xiao, Terumasa Tadano
Acta Materialia Available online: 16 July 2025
DOI:https://doi.org/10.1016/j.actamat.2025.121312
Highlights
- Screened all ternary Heuslers, excluding those containing Tc or Hg.
- Applied advanced stability criteria, including phonon stability and magnetic critical temperature.
- Identified 47 stable CFiMs; calculated spin polarization and anomalous Hall/Nernst conductivity.
- Validated stability and predictions using 189 and 59 experimental data points, respectively.
- Observed –magnetization linearity in 14 systems and stability–composition correlations.
Abstract
High-throughput (HTP) ab initio calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional stability metrics, such as formation energy, Hull distance, and magnetic critical temperatureTC , phonon stability is assessed by systematically conducting ab initio phonon calculations for over 8,000 compounds. The performance of ab initio stability criteria is systematically assessed against 189 experimentally synthesized compounds, and magnetic critical temperature calculations are validated using 59 experimental data points. As a result, we identify 631 stable compounds as promising candidates for further functional material exploration. Notably, 47 low-moment ferrimagnets are identified, with their spin polarization and anomalous Hall/Nernst conductivity calculated to provide insights into potential applications in spintronics and energy harvesting. Furthermore, our analyses reveal linear relationship between TC and magnetization in 14 systems and correlations between stability and atomic properties such as atomic radius and ionization energy. The regular/inverse structures preference in X2YZ compound and tetragonal distortion are also investigated for a broad Heusler family.
