Quaternary Iodides A(BaSr)I5:Eu2+ (A = K, Cs) as Scintillators for Radiation Detection

摘要: Ternary alkali alkaline-earth iodides of the type AB2I5:Eu2+ (A = K, Cs; B Sr, Ba) have been found to exhibit desirable properties suitable for high-performance scintillators. In a recent report [Phys. Rev. Appl. 2015, 4, 014012] we discussed preferential site occupation Eu dopants in Ba-containing ternary crystals. We alluded possibility (Ba, Sr)-mixed quaternary ABaVIIISrVIII5:Eu2+ as means counter clustering due distribution. Drawing from previous work, here on four prototypical Ba- and Sr-containing hosts compare their with predicted mixed compounds. Density functional calculations reveal narrow regions thermodynamic stability parent However, large excursions available ranges atomic chemical potentials allow precipitation stable hosts. Additionally, ordered phase ABaVIIISrVIII5 is also energetically favored respect its end memb...