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We study from first principles two lanthanum silicate nitride compounds,LaSi$_{3}$N$_{5}$ and La$_{3}$Si$_{6}$N$_{11}$, pristine as well as doped withCe$^{3+}$ ion, in view of explaining their different emission color, andcharacterising the luminescent center. The electronic structures of the twoundoped hosts are similar, and do not give a hint to quantitatively describesuch difference. The $4f\rightarrow 5d$ neutral excitation of the Ce$^{3+}$ions is simulated through a constrained density-functional theory methodcoupled with a ${\Delta}$SCF analysis of total energies, yielding absorptionenergies. Afterwards, atomic positions in the excited state are relaxed,yielding the emission energies and Stokes shifts. Based on these results, theluminescent centers in LaSi$_{3}$N$_{5}$:Ce and La$_{3}$Si$_{6}$N$_{11}$:Ce areidentified. The agreement with the experimental data for the computedquantities is quite reasonable and explains the different color of the emittedlight. Also, the Stokes shifts are obtained within 20\% difference relative toexperimental data.

physical review. b./physical review. b

First-principles study of Ce$^{3+}$ doped lanthanum silicate nitride  phosphors: Neutral excitation, Stokes shift, and luminescent center  identification