Rare Earth Doping and Co‐Doping in Lithium Strontium Silicate: A Computational Study

Abstract

Using atomistic simulations based on lattice energy minimization, rare earth doping and co‐doping in Li2SrSiO4 (LSSO) are investigated in terms of energetics. The doping effects are determined by the calculation of atomistic energetics, using potential parameters developed from an empirical potential by fitting. The potential parameters obtained in this way allowed us to reproduce the structural parameters, and the results showed good agreement with the experimental data. The results of these calculations indicate that the Li Frenkel and Li2O Schottky defects are the most favorable intrinsic defects, and also reveal that RE3+ = Ce, Pr, Sm, Eu, Dy, Er and RE2+ = Eu ions are most energetically favorable for incorporation at the Sr site. Charge compensation by VLi′ vacancy defects is the most probable route for RE3+ ion incorporation. The reduction–doping processes (Eu reduction) in a H2 reducing atmosphere were considered, and the effects of co‐doping on Eu reduction were also investigated.