First principles calculation of the stacking fault in (111) low-temperature metastable alumina

Аннотация

Stacking faults along the (111) direction in low-temperature metastable aluminum oxide (η-Al₂O₃ and χ-Al₂O₃) are studied using density functional theory (DFT). The surface energy of Al₂O₃ (111) is calculated; the intermediate layer between crystalline domains is considered; the ²⁷Al nuclear quadrupole coupling constants are determined.