Intrinsic defects, nonstoichiometry, and aliovalent doping of A2+B4+O3 perovskite scintillators

We have employed a range of atomistic simulation methods to explore aspects defect chemistry in ABO; (where A(2+) =Ba2+ or Sr2+, and B4+ = zr(4+) or Hf4+) perovskites. placing emphasis Oil processes relevant for application of these materials iis high performance scintillittors. Specifically. vie examined intrinsic defect. reactions. A :Ind k excess nonstoichiometry :Ind the solution of Nile rare earth cations. As has predicted in previous studies. we MkI that Schottl:y disorder is the lowest energy intrinsic process. kg nonstoichitimetry. we predict that Ao-excess is compensated by- oxygen x-aciincies aid 2excess is charge compensated by A (SCC Zibslracl figure). Finally. for Me" solution. WC considered seyeral reactions for Me' cations ranging in size from to lu and the preferred reaction depends on the specific Me' cation;Ind xvhether or not phase seperation occurs