Comprehensive examination of dopants and defects in BaTiO3 from first principles

An extensive assessment of the physicochemical factors that control the behavior of dopant-related defects in BaTiO3 has been performed using high-throughput first-principles computations. Dopants spanning the Periodic Table-44 in total-including K-As, Rb-Sb, and Cs-Bi were considered, and have allowed us to reveal previously unknown correlations, chemical trends, and the interplay between stability, chemistry, and electrical activity. We quantitatively show that the most important factor that determines dopant stability in BaTiO3 is the dopant ionic size (followed by its oxidation state). Moreover, we are also able to identify definitively dopants that are O vacancy formers and suppressors, and those that would lead to p-type versus n-type conduction. Our results are in agreement with available experimental data (with no violations thus far), and point to an attractive computational route to dopant selection in BaTiO3 as well as in other materials.