High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery

Enda Xiao; Terumasa Tadano

doi:10.1016/j.actamat.2025.121312

Article High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery

Enda Xiao ; Terumasa Tadano

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Enda Xiao, Terumasa Tadano. High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery. Acta Materialia. 2025, 297 (), 121312. https://doi.org/10.1016/j.actamat.2025.121312

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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 temperature T_c, 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 a linear relationship between T_c 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.