[7p-A414-1~17] 13.9 Optical properties and light-emitting devices

[7p-A414-4] First-principles calculation of Ce³⁺/Eu²⁺-doped phosphors: optical properties prediction

Yongchao Jia¹, 〇Masayoshi Mikami², Samuel Ponce³, Anna Miglio¹, Xavier Gonze¹ (1.Universite Catholique de Louvain, 2.Mitsubishi Chemical, 3.Oxford Univ.)

Keywords:phosphor, configurational coordinate model, first-principles band calculation

We study the optical properties (excitation and emission energies,Stokes shifts, and so forth) of Ce³⁺/Eu²⁺-doped phosphors by first-priciples band calculation. The one-dimensional configuration coordination diagram is constructed from ab initio calcuation to evalutate the optical properties. The calculated excitation and emission energies can match the experiment within about 0.3 eV.