Using DFT (GGA-PBE), we calculate the electronic structureofa120-atom α-Al2O3 supercell for four defect families: Frenkel-pair-like defects, oxygen vacancies, vacancies around an interstitial Te atom, and substitution of O by Te. The pristine gap is 6.17 eV. Oxygen vacancies narrow the gap...
Actual problems of Mathematics, Physics and Mecanics / 2026 / October