Stability of BiAlO3 and its vacancy defects: A first-principles study

Through first-principles calculations and thermodynamic analysis, we investigate the stable chemical potential range for BiAlO3 with R3c and Pm3m symmetry. The possible vacancies of BiAlO3 are mostly at their charged state rather than neutral state. And vacancies are more easily formed in R3c system than Pm3m system under same condition.