A self-consist method to calculate all potential defects concentration
Still underprogress The ultimate goal for this program is to calculate all potential defects concentration when temperature, restrict specific element concentration (optional), chemical potential are known. Now this program is only designed for Ti:Al2O3 crytsal.
The algorithm can be refered from our work: W. Jing, M. Liu, J. Wen, L. Ning, M. Yin, and C.-K. Duan, Phys. Rev. B (2021), First-Principles Study of Titanium Sapphire. II. Formation and Reduction of Complex Defects