Accurately predicting optical properties of rare-earth, aluminate scintillators: influence of electron-hole correlation

A theoretical and computational analysis of two approaches to simulate luminescent profiles of rare-earth perovskite scintillators is given. This work establishes the importance of many-particle corrections in the prediction of the principal excitation wavelength, revealing that they lead to differences of nearly one hundred nanometers from the standard Delta-SCF approach. We show the electronic structure of this class of materials uniquely necessitates a many-particle treatment because, in contrast to traditional semiconductors, rare-earth scintillator materials are weakly screened and relatively few bands dominate the radiative decay channels. This makes accounting for long-range electron-hole correlations a central issue in accurate predictions, and we discuss the trade-off between accuracy and performance of various popular approaches. Understanding the strengths and weaknesses of available theoretical tools will help define search parameters for new scintillator development.

Automated summary

This study emphasizes the importance of many-particle corrections in simulating luminescent profiles of rare-earth perovskite scintillators, revealing significant differences in excitation wavelengths compared to traditional approaches. Understanding the trade-off between accuracy and performance of various theoretical tools is crucial in defining search parameters for new scintillator development.