The Trivalent Rare‐Earth Dopant in the KBaPO4 and KSrPO4 Compounds: An Atomistic Simulation Study

KBaPO4 and KSrPO4 phosphates belong to an important group of luminescent materials that have a wide range of optical applications when doped with trivalent rare‐earth (RE) ions. An atomistic simulation technique based on lattice energy minimization is used to examine the intrinsic defect process and the incorporation of a variety of trivalent RE (RE = Yb3+, Dy3+, Tb3+, Sm3+, Pr3+, and Ce3+) dopant ions in KBaPO4 and KSrPO4. Calculations suggest that intrinsic defects such as the K’M antisite and K Frenkel are favorable, and also that the RE ions preferentially occupy divalent host sites in both structures. The K’Ba and K’Sr antisite defects are the most favorable charge compensation defect in KBaPO4 and KSrPO4, respectively. Structural and local changes caused by trivalent dopants are also investigated. The behavior of rare‐earth ions on potassium barium phosphate (KBaPO4) and potassium strontium phosphate (KSrPO4) is presented. This approach provides information to understanding different structural and physical properties of these compounds, as changes in the chemical nature, in the electronic and crystalline structure, possible to advance in the production and development of new luminescent devices.