Energy transport and scintillation of cerium-doped elpasolite Cs${}_{2}$LiYCl${}_{6}$: Hybrid density functional calculations

Energy transport and scintillation of cerium-doped elpasolite Cs $_{2}$ LiYCl $_{6}$ : Hybrid density functional calculations

Koushik Biswas and Mao-Hua Du

Phys. Rev. B 86, 014102 – Published 5 July 2012

Abstract

Elpasolites are a large family of halides that have recently attracted considerable interest for their potential applications in room-temperature radiation detection. Cs $_{2}$ LiYCl $_{6}$ is one of the most widely studied elpasolite scintillators. In this paper, we show hybrid density functional calculations for electronic structure, energetics of small polarons and self-trapped excitons, and excitation of luminescence centers (Ce impurities) in Cs $_{2}$ LiYCl $_{6}$ . The results provide important understanding of energy transport and scintillation mechanisms in Cs $_{2}$ LiYCl $_{6}$ and other rare-earth elpasolites.

Received 4 May 2012

DOI:https://doi.org/10.1103/PhysRevB.86.014102

Authors & Affiliations

Koushik Biswas and Mao-Hua Du^*

Materials Science & Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

^*mhdu@ornl.gov

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Issue

Vol. 86, Iss. 1 — 1 July 2012

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Physical Review B

covering condensed matter and materials physics