Termination, stability and electronic structures of α-Al2O3 ( ) surface: An ab initio study.

Highlights: [•] Al2O3 ( ) surface was investigated theoretically for the first time. [•] Stability of Al2O3 ( ) surface was studied considering environmental effects. [•] Large outward relaxations of O atoms at the surface were found. [•] Termination transforms from stoichiometric to O-rich at given T as P (O2) increases. [•] Electronic structures of five surface models were discussed based on ELF and DOS. [ABSTRACT FROM AUTHOR]