Using first-principles calculations and thermodynamic analysis, an investigation was made of the stable chemical potential range for BiAlO3 with R3c and Pm3m symmetry. The possible vacancies of BiAlO3 were mostly in the charged rather than neutral state. Vacancies were more easily formed in the R3c system than in the Pm3m system, under the same conditions.

Stability of BiAlO3 and its Vacancy Defects: a First-Principles Study. Z.Lin, Y.J.Zhao, Y.Zhao: Physics Letters A, 2011, 375[3], 633-7