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

Schleife, André; Zhang, Xiao; Li, Qi; Erhart, Paul; Åberg, Daniel

doi:10.1557/jmr.2016.395

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

Journal Article · Thu Nov 03 00:00:00 EDT 2016 · Journal of Materials Research

DOI:https://doi.org/10.1557/jmr.2016.395· OSTI ID:1507593

Schleife, André; Zhang, Xiao; Li, Qi; Erhart, Paul; Åberg, Daniel

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.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1507593

Alternate ID(s):: OSTI ID: 1438725

Report Number(s):: LLNL-JRNL-700065; PII: S0884291416003952

Journal Information:: Journal of Materials Research, Journal Name: Journal of Materials Research Vol. 32 Journal Issue: 1; ISSN 0884-2914

Publisher:: Cambridge University Press (CUP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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References (57)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
High-energy-resolution scintillator: Ce³⁺ activated LaBr₃ van Loef, E. V. D.; Dorenbos, P.; van Eijk, C. W. E. Applied Physics Letters, Vol. 79, Issue 10, p. 1573-1575 https://doi.org/10.1063/1.1385342	journal	September 2001
High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials Setyawan, Wahyu; Gaume, Romain M.; Lam, Stephanie ACS Combinatorial Science, Vol. 13, Issue 4 https://doi.org/10.1021/co200012w	journal	June 2011
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Improvement of γ-ray energy resolution of LaBr₃:Ce³⁺ scintillation detectors by Sr²⁺ and Ca²⁺ co-doping Alekhin, M. S.; de Haas, J. T. M.; Khodyuk, I. V. Applied Physics Letters, Vol. 102, Issue 16, Article No. 161915 https://doi.org/10.1063/1.4803440	journal	April 2013
Auger recombination in sodium-iodide scintillators from first principles McAllister, Andrew; Åberg, Daniel; Schleife, André Applied Physics Letters, Vol. 106, Issue 14 https://doi.org/10.1063/1.4914500	journal	April 2015
Data mining and accelerated electronic structure theory as a tool in the search for new functional materials Ortiz, C.; Eriksson, O.; Klintenberg, M. Computational Materials Science, Vol. 44, Issue 4 https://doi.org/10.1016/j.commatsci.2008.07.016	journal	February 2009
Cesium hafnium chloride: A high light yield, non-hygroscopic cubic crystal scintillator for gamma spectroscopy Burger, Arnold; Rowe, Emmanuel; Groza, Michael Applied Physics Letters, Vol. 107, Issue 14 https://doi.org/10.1063/1.4932570	journal	October 2015
The role of different linear and non-linear channels of relaxation in scintillator non-proportionality Bizarri, G.; Moses, W. W.; Singh, J. Journal of Luminescence, Vol. 129, Issue 12 https://doi.org/10.1016/j.jlumin.2008.12.024	journal	December 2009
Improvement of LaBr ₃ :5%Ce scintillation properties by Li ⁺ , Na ⁺ , Mg ²⁺ , Ca ²⁺ , Sr ²⁺ , and Ba ²⁺ co-doping Alekhin, Mikhail S.; Biner, Daniel A.; Krämer, Karl W. Journal of Applied Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.4810848	journal	June 2013
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Nonproportionality of Scintillator Detectors. III. Temperature Dependence Studies Payne, Stephen A.; Hunter, Steven; Ahle, Larry IEEE Transactions on Nuclear Science, Vol. 61, Issue 5 https://doi.org/10.1109/TNS.2014.2343572	journal	October 2014
Near optical isotropy in noncubic SrI2: Density functional calculations Singh, D. J. Applied Physics Letters, Vol. 92, Issue 20 https://doi.org/10.1063/1.2936079	journal	May 2008
Localized Effective Charges in Diatomic Crystals Lucovsky, G.; Martin, Richard M.; Burstein, E. Physical Review B, Vol. 4, Issue 4 https://doi.org/10.1103/PhysRevB.4.1367	journal	August 1971
Electron thermalization and trapping rates in pure and doped alkali and alkaline-earth iodide crystals studied by picosecond optical absorption Ucer, K. B.; Bizarri, G.; Burger, A. Physical Review B, Vol. 89, Issue 16 https://doi.org/10.1103/PhysRevB.89.165112	journal	April 2014
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Excitation density, diffusion-drift, and proportionality in scintillators Williams, R. T.; Grim, Joel Q.; Li, Qi physica status solidi (b), Vol. 248, Issue 2 https://doi.org/10.1002/pssb.201000610	journal	November 2010
Indium-oxide polymorphs from first principles: Quasiparticle electronic states Fuchs, F.; Bechstedt, F. Physical Review B, Vol. 77, Issue 15 https://doi.org/10.1103/PhysRevB.77.155107	journal	April 2008
Electronic structure of LaBr $_{3}$ from quasiparticle self-consistent $G W$ calculations Åberg, Daniel; Sadigh, Babak; Erhart, Paul Physical Review B, Vol. 85, Issue 12 https://doi.org/10.1103/PhysRevB.85.125134	journal	March 2012
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Ab initio theory of excitons and optical properties for spin-polarized systems: Application to antiferromagnetic MnO Rödl, C.; Fuchs, F.; Furthmüller, J. Physical Review B, Vol. 77, Issue 18 https://doi.org/10.1103/PhysRevB.77.184408	journal	May 2008
Optical Absorption Length, Scattering Length, and Refractive Index of ${\rm LaBr}_{3}\!\!:\!\!{\rm Ce}^{3+}$ van Dam, Herman T.; Seifert, Stefan; Drozdowski, Winicjusz IEEE Transactions on Nuclear Science, Vol. 59, Issue 3 https://doi.org/10.1109/TNS.2012.2193597	journal	June 2012
Effect of ${\rm Ca}^{2+}$ Co-Doping on the Scintillation Kinetics of Ce Doped ${\rm Gd}_{3}{\rm Ga}_{3}{\rm Al}_{2}{\rm O}_{12}$ Tyagi, Mohit; Rothfuss, Harold E.; Donnald, Samuel B. IEEE Transactions on Nuclear Science, Vol. 61, Issue 1, p. 297-300 https://doi.org/10.1109/TNS.2013.2276101	journal	February 2014
Bethe–Salpeter calculation of optical-absorption spectra of In ₂ O ₃ and Ga ₂ O ₃ Varley, Joel B.; Schleife, André Semiconductor Science and Technology, Vol. 30, Issue 2 https://doi.org/10.1088/0268-1242/30/2/024010	journal	January 2015
Pulse Shape Discrimination in Impure and Mixed Single-Crystal Organic Scintillators Zaitseva, Natalia; Glenn, Andrew; Carman, Leslie IEEE Transactions on Nuclear Science, Vol. 58, Issue 6, p. 3411-3420 https://doi.org/10.1109/TNS.2011.2171363	journal	December 2011
The effect of energy resolution on the extraction of information content from gamma-ray spectra 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 https://doi.org/10.1016/j.nima.2011.06.057	journal	December 2011
Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides Schleife, André; Bechstedt, Friedhelm Journal of Materials Research, Vol. 27, Issue 17 https://doi.org/10.1557/jmr.2012.147	journal	May 2012
Efficient $O {(N}^{2})$ method to solve the Bethe-Salpeter equation Schmidt, W. G.; Glutsch, S.; Hahn, P. H. Physical Review B, Vol. 67, Issue 8 https://doi.org/10.1103/PhysRevB.67.085307	journal	February 2003
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) Wang, Zhiguo; Williams, Richard T.; Grim, Joel Q. physica status solidi (b), Vol. 250, Issue 8 https://doi.org/10.1002/pssb.201248587	journal	March 2013
Computer simulation of the light yield nonlinearity of inorganic scintillators Kerisit, Sebastien; Rosso, Kevin M.; Cannon, Bret D. Journal of Applied Physics, Vol. 105, Issue 11 https://doi.org/10.1063/1.3143786	journal	June 2009
Strontium iodide scintillators for high energy resolution gamma ray spectroscopy Wilson, Cody M.; van Loef, Edgar V.; Glodo, Jarek Optical Engineering + Applications, SPIE Proceedings https://doi.org/10.1117/12.806291	conference	August 2008
Nonproportionality of Scintillator Detectors: Theory and Experiment Payne, Stephen A.; Cherepy, Nerine J.; Hull, Giulia IEEE Transactions on Nuclear Science, Vol. 56, Issue 4 https://doi.org/10.1109/TNS.2009.2023657	journal	August 2009
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Interplay of excitonic effects and van Hove singularities in optical spectra: CaO and AlN polymorphs Riefer, A.; Fuchs, F.; Rödl, C. Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075218	journal	August 2011
Monte Carlo simulation of gamma-ray response of BaF ₂ and CaF ₂ Gao, F.; Xie, Y. L.; Wang, Z. G. Journal of Applied Physics, Vol. 114, Issue 17 https://doi.org/10.1063/1.4828718	journal	November 2013
First-principles study of lattice dynamics and thermodynamic properties of $La {Cl}_{3}$ and $La {Br}_{3}$ Liu, Bo; Gu, Mu; Qi, Zeming Physical Review B, Vol. 76, Issue 6 https://doi.org/10.1103/PhysRevB.76.064307	journal	August 2007
Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations Schleife, A.; Rödl, C.; Fuchs, F. Physical Review B, Vol. 80, Issue 3 https://doi.org/10.1103/PhysRevB.80.035112	journal	July 2009
Energieverlustspektren der Alkalihalogenide und der Metalle Cu, Ag und Au und Vergleich mit optischen Messungen Creuzburg, M. Zeitschrift f�r Physik, Vol. 196, Issue 5 https://doi.org/10.1007/BF01380035	journal	October 1966
Potential scintillators identified by electronic structure calculations 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 https://doi.org/10.1016/S0168-9002(02)00723-4	journal	June 2002
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Åberg, Daniel; Sadigh, Babak; Schleife, André Applied Physics Letters, Vol. 104, Issue 21 https://doi.org/10.1063/1.4880576	journal	May 2014
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Strontium and barium iodide high light yield scintillators Cherepy, Nerine J.; Hull, Giulia; Drobshoff, Alexander D. Applied Physics Letters, Vol. 92, Issue 8, Article No. 083508 https://doi.org/10.1063/1.2885728	journal	February 2008
Optimization of scintillation performance via a combinatorial multi-element co-doping strategy: Application to NaI:Tl Khodyuk, I. V.; Messina, S. A.; Hayden, T. J. Journal of Applied Physics, Vol. 118, Issue 8 https://doi.org/10.1063/1.4928771	journal	August 2015
Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators Shi, Hongliang; Du, Mao-Hua Physical Review Applied, Vol. 3, Issue 5 https://doi.org/10.1103/PhysRevApplied.3.054005	journal	May 2015
Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and ${SrI}_{2}$ from many-body perturbation theory Erhart, Paul; Schleife, André; Sadigh, Babak Physical Review B, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevB.89.075132	journal	February 2014
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Carrier Self-trapping and Luminescence in Intrinsically Activated Scintillator: Cesium Hafnium Chloride (Cs ₂ HfCl ₆ ) Kang, By.; Biswas, Koushik The Journal of Physical Chemistry C, Vol. 120, Issue 22 https://doi.org/10.1021/acs.jpcc.6b02496	journal	May 2016
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
First-principles search for efficient activators for LaI3 Wu, Dangxin; Prange, Micah P.; Gao, Fei Journal of Luminescence, Vol. 176 https://doi.org/10.1016/j.jlumin.2016.03.023	journal	August 2016
From Luminescence Non-Linearity to Scintillation Non-Proportionality Vasil'ev, Andrey N. IEEE Transactions on Nuclear Science, Vol. 55, Issue 3 https://doi.org/10.1109/TNS.2007.914367	journal	June 2008
First-principles study of codoping in lanthanum bromide Erhart, Paul; Sadigh, Babak; Schleife, André Physical Review B, Vol. 91, Issue 16 https://doi.org/10.1103/PhysRevB.91.165206	journal	April 2015
Host structure dependence of light yield and proportionality in scintillators in terms of hot and thermalized carrier transport Li, Qi; Grim, Joel Q.; Ucer, K. B. physica status solidi (RRL) - Rapid Research Letters, Vol. 6, Issue 8 https://doi.org/10.1002/pssr.201206258	journal	July 2012
*Ab initio* calculation of $ε_{2} (ω)$ including the electron-hole interaction: Application to GaN and ${CaF}_{2}$ Benedict, Lorin X.; Shirley, Eric L. Physical Review B, Vol. 59, Issue 8 https://doi.org/10.1103/PhysRevB.59.5441	journal	February 1999
Implementation and performance of the frequency-dependent $G W$ method within the PAW framework Shishkin, M.; Kresse, G. Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035101	journal	July 2006
An efficient method for calculating quasiparticle energies in semiconductors Bechstedt, F.; Del Sole, R.; Cappellini, G. Solid State Communications, Vol. 84, Issue 7 https://doi.org/10.1016/0038-1098(92)90476-P	journal	November 1992

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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

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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