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

Author

Canning, Andrew ; Boutchko, Rostyslav ; Chaudhry, Anurag ; Derenzo, Stephen E.

Author_Institution

Comput. Res. Div., Lawrence Berkeley Nat. Lab., Berkeley, CA

Volume

56

Issue

3

fYear

2009

fDate

6/1/2009 12:00:00 AM

Firstpage

944

Lastpage

948

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 (Ce³⁺)^* 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 Ba₂YCl₇ : Ce would be a bright scintillator.

Keywords

ab initio calculations; band structure; barium compounds; cerium; scintillation; scintillation counters; yttrium compounds; Ba₂YCl₇:Ce; activated scintillator materials; excited state; first-principles studies; ground state band structure; scintillation; scintillator radiation detectors; Canning; Conducting materials; Contracts; Costs; Crystalline materials; Crystallization; Electrons; Laboratories; Radiation detectors; Stationary state; Cerium-doped; first-principles; scintillators;

fLanguage

English

Journal_Title

Nuclear Science, IEEE Transactions on

Publisher

ieee

ISSN

0018-9499

Type

jour

DOI

10.1109/TNS.2009.2019645

Filename

5075928