First-Principles Studies and Predictions of Scintillation in Ce-Doped Materials

Abstract

A theoretical approach based on first-principles calculations is used to select candidate Ce activated scintillator materials for synthesis. Our theoretical approach involves the calculation of the ground state band structure of the Ce-doped material as well as the calculation of the (Ce <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3+</sup> ) <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">*</sup> excited state. From our theoretical studies of known scintillators and non-scintillators we have developed a set of criteria that are necessary characteristics of bright Ce activated scintillators. Applying these criteria to new compounds we were able to successfully predict that Ba <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> YCl <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">7</sub> : Ce would be a bright scintillator.