References

These works provide theoretical background of band structure unfolding:

• Popescu, V.; Zunger, A. Effective Band Structure of Random Alloys. Phys. Rev. Lett. 2010, 104 (23), 236403. https://doi.org/10.1103/PhysRevLett.104.236403.

• Popescu, V.; Zunger, A. Extracting \(E\) versus \(\vec{k}\) Effective Band Structure from Supercell Calculations on Alloys and Impurities. Phys. Rev. B 2012, 85 (8), 085201. https://doi.org/10.1103/PhysRevB.85.085201.

easyunfold Citation

If you use easyunfold in your work, please cite:

• B. Zhu, S. R. Kavanagh & D. O. Scanlon, (2024). easyunfold: A Python package for unfolding electronic band structures. Journal of Open Source Software, 9(93), 5974, https://doi.org/10.21105/joss.05974