Automation of the first-principles calculation to search functional materials in high entropy alloys*

The high entropy alloys attract much attention originally because of strength/hardness. They are potentially also useful as functional materials, such as high Curie temperature and high magnetic moment, and large spin-orbit coupling. However, the difficulty of the research of the high entropy alloys is that there exist too huge number of possibilities for humans to handle. Therefore, it is wise and inevitable to screen materials that have high functionality in the first-principles before executing experiments.
We will introduce a newly developed scientific workflow to converge the electric structure self-consistently and to estimate physical properties of random alloys automatically in the first-principles calculation, KKR-CPA. We will also introduce some of the first-principles results, and explain key features for high Curie temperatures and high magnetic moment.