Supercells for two Al2O3 types: (a) θ-Al2O3 and (b) am-Al2O3.
(a) Band structures of θ-Al2O3 and (b) Partial DOS of am-Al2O3. The Fermi level is set to be 0 eV.
Two types of relaxed neutral O vacancy in θ-Al2O3 cells: (a) Vθ1 and (b) Vθ2. O is red, and Al is pink. Arrows indicate the O vacancy sites.
PDOS of neutral O vacancy states in θ-Al2O3 and am-Al2O3, showing the PDOS on the atoms nearest to the vacancy site and on the bulk sites for the reference. (a) Vθ1 0 in sX; (b) Vθ2 0 in sX; and (c) Vam 0 in sX.
Formation energies of two types of Al2O3: (a) θ-Al2O3 and (b) am-Al2O3.
Values for lattice parameters and angles between lattice vectors for θ-Al2O3, both optimized by GGA and LDA.
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