Computer modelling of double doped SrAl₂O₄ for phosphor applications

This paper describes a modelling study of SrAl₂O₄, which has applications as a phosphor material when doped with Eu²⁺ and Dy³⁺ ions. The procedure for modelling the pure and doped material is described and then results are presented for the single and double doped material. Solution energies are calculated and used to deduce dopant location, and mean field calculations are used to predict the effect of doping on crystal lattice parameter. Possible charge compensation mechanisms for Dy³⁺ ions substituting at a Sr²⁺ site are discussed. (paper)