Computational investigation of the optical and electronic properties of europium-doped lead phosphate

This work investigates the effects of europium doping in lead phosphate using Density Functional Theory (DFT). The structures Pb5P8O26:Eu and Pb6$P8O26:Eu were analyzed, considering substitutional and interstitial defects, respectively. Joint densities of states (JDOS), real and imaginary dielectric functions, and electronic energy loss spectra (EELS) and the calculated response on the imaginary frequency axis were evaluated. The analysis of the electronic states and the joint density of the states of the structures revealed electronic transitions favored by doping, indicating that these compounds have potential for use in optoelectronic and energy storage devices. The results highlight the importance of rare earth doping for tuning structural and optical properties in materials based on lead phosphate.