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Title: Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr 3, BaI 2, and SrI 2

In this paper, materials for scintillator radiation detectors need to fulfill a diverse set of requirements such as radiation hardness and highly specific response to incoming radiation, rendering them a target of current materials design efforts. Even though they are amenable to cutting-edge theoretical spectroscopy techniques, surprisingly many fundamental properties of scintillator materials are still unknown or not well explored. In this work, we use first-principles approaches to thoroughly study the optical properties of four scintillator materials: NaI, LaBr 3, BaI 2, and SrI 2. By solving the Bethe–Salpeter equation for the optical polarization function we study the influence of excitonic effects on dielectric and electron-energy loss functions. This work sheds light into fundamental optical properties of these four scintillator materials and lays the ground-work for future work that is geared toward accurate modeling and computational materials design of advanced radiation detectors with unprecedented energy resolution.
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [3]
  1. Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
  2. Chalmers Univ. of Technology, Gothenburg (Sweden)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-700065
Journal ID: ISSN 0884-2914; applab
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Journal of Materials Research
Additional Journal Information:
Journal Volume: 32; Journal Issue: 01; Journal ID: ISSN 0884-2914
Publisher:
Materials Research Society
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; electronic structure; optical properties; electron energy loss spectroscopy (EELS)NiAl
OSTI Identifier:
1438725

Schleife, Andre, Zhang, Xiao, Li, Qi, Erhart, Paul, and Aberg, Daniel. Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2. United States: N. p., Web. doi:10.1557/jmr.2016.395.
Schleife, Andre, Zhang, Xiao, Li, Qi, Erhart, Paul, & Aberg, Daniel. Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2. United States. doi:10.1557/jmr.2016.395.
Schleife, Andre, Zhang, Xiao, Li, Qi, Erhart, Paul, and Aberg, Daniel. 2016. "Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2". United States. doi:10.1557/jmr.2016.395. https://www.osti.gov/servlets/purl/1438725.
@article{osti_1438725,
title = {Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2},
author = {Schleife, Andre and Zhang, Xiao and Li, Qi and Erhart, Paul and Aberg, Daniel},
abstractNote = {In this paper, materials for scintillator radiation detectors need to fulfill a diverse set of requirements such as radiation hardness and highly specific response to incoming radiation, rendering them a target of current materials design efforts. Even though they are amenable to cutting-edge theoretical spectroscopy techniques, surprisingly many fundamental properties of scintillator materials are still unknown or not well explored. In this work, we use first-principles approaches to thoroughly study the optical properties of four scintillator materials: NaI, LaBr3, BaI2, and SrI2. By solving the Bethe–Salpeter equation for the optical polarization function we study the influence of excitonic effects on dielectric and electron-energy loss functions. This work sheds light into fundamental optical properties of these four scintillator materials and lays the ground-work for future work that is geared toward accurate modeling and computational materials design of advanced radiation detectors with unprecedented energy resolution.},
doi = {10.1557/jmr.2016.395},
journal = {Journal of Materials Research},
number = 01,
volume = 32,
place = {United States},
year = {2016},
month = {11}
}

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