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Rare‐earth doped barium zirconate (BaZrO 3 ) ceramics are of interest as proton‐conducting and luminescent materials. Here, we report a study of dysprosium (Dy) and other relevant point defects in BaZrO 3  using hybrid density‐functional defect calculations. The tetravalent Dy 4+  is found to be structurally and electronically stable at the Zr lattice site (i.e., as Dy Zr  0 ), but most often energetically less favorable than the trivalent Dy 3+  (i.e., Dy Zr  – ) in as‐synthesized BaZrO 3 , due to the formation of low‐energy, positively charged oxygen vacancies and the mixed‐site occupancy of Dy in the host lattice. The Dy 4+ /Dy 3+  ratio can, in principle, be increased by preparing the material under highly oxidizing and Ba‐rich conditions and co‐doping with acceptor‐like impurities; however, a post‐synthesis treatment may still be needed to realize a nonnegligible Dy 4+  concentration. We also find that certain unoccupied Dy 4 f  states and the O 2 p  states in the Dy Zr  0  configuration are  strongly hybridized , a feature not often seen in rare‐earth‐containing materials, and that the isolated Dy Zr  defect might be the source of a broad blue emission in band‐to‐defect (“charge‐transfer”) luminescence.

Why is it so difficult to realize Dy 4+ in as‐synthesized BaZrO 3 ?