Cluster Models of Doped Ionic Crystal Scintillators. Quantum Calculations+

Abstract

ABSTRACTWe have performed quantum electronic ab initio calculations of clusters of alkali halides, both pure and doped. In order to estimate the pure crystal energy gap and the dopant excitation, we have considered a central cation and four shells of ions surrounding it. We have studied KC1, Nal, NaCl and KI, both pure and with a Tl+ ion replacing thecentral alkali cation. Encouraging results are presented for absorption and emission.