Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr 3 , BaI 2 , and SrI 2
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1507593
- Alternate Identifier(s):
- OSTI ID: 1438725
- Report Number(s):
- LLNL-JRNL-700065
Journal ID: ISSN 0884-2914; PII: S0884291416003952
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Published Article
- Journal Name:
- Journal of Materials Research
- Additional Journal Information:
- Journal Name: Journal of Materials Research Journal Volume: 32 Journal Issue: 1; Journal ID: ISSN 0884-2914
- Publisher:
- Cambridge University Press (CUP)
- 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
Citation Formats
Schleife, André, Zhang, Xiao, Li, Qi, Erhart, Paul, and Åberg, Daniel. Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr 3 , BaI 2 , and SrI 2. United States: N. p., 2016.
Web. doi:10.1557/jmr.2016.395.
Schleife, André, Zhang, Xiao, Li, Qi, Erhart, Paul, & Åberg, Daniel. Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr 3 , BaI 2 , and SrI 2. United States. https://doi.org/10.1557/jmr.2016.395
Schleife, André, Zhang, Xiao, Li, Qi, Erhart, Paul, and Åberg, Daniel. Thu .
"Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr 3 , BaI 2 , and SrI 2". United States. https://doi.org/10.1557/jmr.2016.395.
@article{osti_1507593,
title = {Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr 3 , BaI 2 , and SrI 2},
author = {Schleife, André and Zhang, Xiao and Li, Qi and Erhart, Paul and Åberg, 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 = 1,
volume = 32,
place = {United States},
year = {Thu Nov 03 00:00:00 EDT 2016},
month = {Thu Nov 03 00:00:00 EDT 2016}
}
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Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
High-energy-resolution scintillator: Ce3+ activated LaBr3
journal, September 2001
- van Loef, E. V. D.; Dorenbos, P.; van Eijk, C. W. E.
- Applied Physics Letters, Vol. 79, Issue 10, p. 1573-1575
High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials
journal, June 2011
- Setyawan, Wahyu; Gaume, Romain M.; Lam, Stephanie
- ACS Combinatorial Science, Vol. 13, Issue 4
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Improvement of γ-ray energy resolution of LaBr3:Ce3+ scintillation detectors by Sr2+ and Ca2+ co-doping
journal, April 2013
- Alekhin, M. S.; de Haas, J. T. M.; Khodyuk, I. V.
- Applied Physics Letters, Vol. 102, Issue 16, Article No. 161915
Auger recombination in sodium-iodide scintillators from first principles
journal, April 2015
- McAllister, Andrew; Åberg, Daniel; Schleife, André
- Applied Physics Letters, Vol. 106, Issue 14
Data mining and accelerated electronic structure theory as a tool in the search for new functional materials
journal, February 2009
- Ortiz, C.; Eriksson, O.; Klintenberg, M.
- Computational Materials Science, Vol. 44, Issue 4
Cesium hafnium chloride: A high light yield, non-hygroscopic cubic crystal scintillator for gamma spectroscopy
journal, October 2015
- Burger, Arnold; Rowe, Emmanuel; Groza, Michael
- Applied Physics Letters, Vol. 107, Issue 14
The role of different linear and non-linear channels of relaxation in scintillator non-proportionality
journal, December 2009
- Bizarri, G.; Moses, W. W.; Singh, J.
- Journal of Luminescence, Vol. 129, Issue 12
Improvement of LaBr 3 :5%Ce scintillation properties by Li + , Na + , Mg 2+ , Ca 2+ , Sr 2+ , and Ba 2+ co-doping
journal, June 2013
- Alekhin, Mikhail S.; Biner, Daniel A.; Krämer, Karl W.
- Journal of Applied Physics, Vol. 113, Issue 22
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Nonproportionality of Scintillator Detectors. III. Temperature Dependence Studies
journal, October 2014
- Payne, Stephen A.; Hunter, Steven; Ahle, Larry
- IEEE Transactions on Nuclear Science, Vol. 61, Issue 5
Near optical isotropy in noncubic SrI2: Density functional calculations
journal, May 2008
- Singh, D. J.
- Applied Physics Letters, Vol. 92, Issue 20
Localized Effective Charges in Diatomic Crystals
journal, August 1971
- Lucovsky, G.; Martin, Richard M.; Burstein, E.
- Physical Review B, Vol. 4, Issue 4
Electron thermalization and trapping rates in pure and doped alkali and alkaline-earth iodide crystals studied by picosecond optical absorption
journal, April 2014
- Ucer, K. B.; Bizarri, G.; Burger, A.
- Physical Review B, Vol. 89, Issue 16
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
Excitation density, diffusion-drift, and proportionality in scintillators
journal, November 2010
- Williams, R. T.; Grim, Joel Q.; Li, Qi
- physica status solidi (b), Vol. 248, Issue 2
Indium-oxide polymorphs from first principles: Quasiparticle electronic states
journal, April 2008
- Fuchs, F.; Bechstedt, F.
- Physical Review B, Vol. 77, Issue 15
Electronic structure of LaBr from quasiparticle self-consistent calculations
journal, March 2012
- Åberg, Daniel; Sadigh, Babak; Erhart, Paul
- Physical Review B, Vol. 85, Issue 12
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Ab initio theory of excitons and optical properties for spin-polarized systems: Application to antiferromagnetic MnO
journal, May 2008
- Rödl, C.; Fuchs, F.; Furthmüller, J.
- Physical Review B, Vol. 77, Issue 18
Optical Absorption Length, Scattering Length, and Refractive Index of ${\rm LaBr}_{3}\!\!:\!\!{\rm Ce}^{3+}$
journal, June 2012
- van Dam, Herman T.; Seifert, Stefan; Drozdowski, Winicjusz
- IEEE Transactions on Nuclear Science, Vol. 59, Issue 3
Effect of ${\rm Ca}^{2+}$ Co-Doping on the Scintillation Kinetics of Ce Doped ${\rm Gd}_{3}{\rm Ga}_{3}{\rm Al}_{2}{\rm O}_{12}$
journal, February 2014
- Tyagi, Mohit; Rothfuss, Harold E.; Donnald, Samuel B.
- IEEE Transactions on Nuclear Science, Vol. 61, Issue 1, p. 297-300
Bethe–Salpeter calculation of optical-absorption spectra of In 2 O 3 and Ga 2 O 3
journal, January 2015
- Varley, Joel B.; Schleife, André
- Semiconductor Science and Technology, Vol. 30, Issue 2
Pulse Shape Discrimination in Impure and Mixed Single-Crystal Organic Scintillators
journal, December 2011
- Zaitseva, Natalia; Glenn, Andrew; Carman, Leslie
- IEEE Transactions on Nuclear Science, Vol. 58, Issue 6, p. 3411-3420
The effect of energy resolution on the extraction of information content from gamma-ray spectra
journal, December 2011
- Nelson, Karl E.; Gosnell, Thomas B.; Knapp, David A.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 659, Issue 1
Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides
journal, May 2012
- Schleife, André; Bechstedt, Friedhelm
- Journal of Materials Research, Vol. 27, Issue 17
Efficient method to solve the Bethe-Salpeter equation
journal, February 2003
- Schmidt, W. G.; Glutsch, S.; Hahn, P. H.
- Physical Review B, Vol. 67, Issue 8
Kinetic Monte Carlo simulations of excitation density dependent scintillation in CsI and CsI(Tl): Kinetic Monte Carlo simulations of scintillation in CsI and CsI(Tl)
journal, March 2013
- Wang, Zhiguo; Williams, Richard T.; Grim, Joel Q.
- physica status solidi (b), Vol. 250, Issue 8
Computer simulation of the light yield nonlinearity of inorganic scintillators
journal, June 2009
- Kerisit, Sebastien; Rosso, Kevin M.; Cannon, Bret D.
- Journal of Applied Physics, Vol. 105, Issue 11
Strontium iodide scintillators for high energy resolution gamma ray spectroscopy
conference, August 2008
- Wilson, Cody M.; van Loef, Edgar V.; Glodo, Jarek
- Optical Engineering + Applications, SPIE Proceedings
Nonproportionality of Scintillator Detectors: Theory and Experiment
journal, August 2009
- Payne, Stephen A.; Cherepy, Nerine J.; Hull, Giulia
- IEEE Transactions on Nuclear Science, Vol. 56, Issue 4
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Interplay of excitonic effects and van Hove singularities in optical spectra: CaO and AlN polymorphs
journal, August 2011
- Riefer, A.; Fuchs, F.; Rödl, C.
- Physical Review B, Vol. 84, Issue 7
Monte Carlo simulation of gamma-ray response of BaF 2 and CaF 2
journal, November 2013
- Gao, F.; Xie, Y. L.; Wang, Z. G.
- Journal of Applied Physics, Vol. 114, Issue 17
First-principles study of lattice dynamics and thermodynamic properties of and
journal, August 2007
- Liu, Bo; Gu, Mu; Qi, Zeming
- Physical Review B, Vol. 76, Issue 6
Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations
journal, July 2009
- Schleife, A.; Rödl, C.; Fuchs, F.
- Physical Review B, Vol. 80, Issue 3
Energieverlustspektren der Alkalihalogenide und der Metalle Cu, Ag und Au und Vergleich mit optischen Messungen
journal, October 1966
- Creuzburg, M.
- Zeitschrift f�r Physik, Vol. 196, Issue 5
Potential scintillators identified by electronic structure calculations
journal, June 2002
- Klintenberg, Mattias; Derenzo, Stephen E.; Weber, Marvin J.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 486, Issue 1-2
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations
journal, May 2014
- Åberg, Daniel; Sadigh, Babak; Schleife, André
- Applied Physics Letters, Vol. 104, Issue 21
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Strontium and barium iodide high light yield scintillators
journal, February 2008
- Cherepy, Nerine J.; Hull, Giulia; Drobshoff, Alexander D.
- Applied Physics Letters, Vol. 92, Issue 8, Article No. 083508
Optimization of scintillation performance via a combinatorial multi-element co-doping strategy: Application to NaI:Tl
journal, August 2015
- Khodyuk, I. V.; Messina, S. A.; Hayden, T. J.
- Journal of Applied Physics, Vol. 118, Issue 8
Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators
journal, May 2015
- Shi, Hongliang; Du, Mao-Hua
- Physical Review Applied, Vol. 3, Issue 5
Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and from many-body perturbation theory
journal, February 2014
- Erhart, Paul; Schleife, André; Sadigh, Babak
- Physical Review B, Vol. 89, Issue 7
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Linear optical properties in the projector-augmented wave methodology
journal, January 2006
- Gajdoš, M.; Hummer, K.; Kresse, G.
- Physical Review B, Vol. 73, Issue 4
Carrier Self-trapping and Luminescence in Intrinsically Activated Scintillator: Cesium Hafnium Chloride (Cs 2 HfCl 6 )
journal, May 2016
- Kang, By.; Biswas, Koushik
- The Journal of Physical Chemistry C, Vol. 120, Issue 22
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
First-principles search for efficient activators for LaI3
journal, August 2016
- Wu, Dangxin; Prange, Micah P.; Gao, Fei
- Journal of Luminescence, Vol. 176
From Luminescence Non-Linearity to Scintillation Non-Proportionality
journal, June 2008
- Vasil'ev, Andrey N.
- IEEE Transactions on Nuclear Science, Vol. 55, Issue 3
First-principles study of codoping in lanthanum bromide
journal, April 2015
- Erhart, Paul; Sadigh, Babak; Schleife, André
- Physical Review B, Vol. 91, Issue 16
Host structure dependence of light yield and proportionality in scintillators in terms of hot and thermalized carrier transport
journal, July 2012
- Li, Qi; Grim, Joel Q.; Ucer, K. B.
- physica status solidi (RRL) - Rapid Research Letters, Vol. 6, Issue 8
Ab initio calculation of including the electron-hole interaction: Application to GaN and
journal, February 1999
- Benedict, Lorin X.; Shirley, Eric L.
- Physical Review B, Vol. 59, Issue 8
Implementation and performance of the frequency-dependent method within the PAW framework
journal, July 2006
- Shishkin, M.; Kresse, G.
- Physical Review B, Vol. 74, Issue 3
An efficient method for calculating quasiparticle energies in semiconductors
journal, November 1992
- Bechstedt, F.; Del Sole, R.; Cappellini, G.
- Solid State Communications, Vol. 84, Issue 7