Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X&nbsp;=&nbsp;Cl, Br, I)

van Loef, Edgar; Soundara Pandian, Lakshmi; Ciampi, Guido; Stand, Luis; Du, Mao-Hua; Rutstrom, Daniel; Zhuravleva, Mariya; Melcher, Charles; Shah, Kanai

doi:10.1016/j.chemphys.2022.111535

Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I)

Journal Article · Wed Jun 01 00:00:00 EDT 2022 · Chemical Physics

DOI:https://doi.org/10.1016/j.chemphys.2022.111535· OSTI ID:1960610

van Loef, Edgar; Soundara Pandian, Lakshmi; Ciampi, Guido; Stand, Luis; Du, Mao-Hua; Rutstrom, Daniel; Zhuravleva, Mariya; Melcher, Charles; Shah, Kanai

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1960610

Journal Information:: Chemical Physics, Journal Name: Chemical Physics Journal Issue: C Vol. 558; ISSN 0301-0104

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (13)

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Estimation of thermodynamic data for metallurgical applications Spencer, P. J. Thermochimica Acta, Vol. 314, Issue 1-2 https://doi.org/10.1016/S0040-6031(97)00469-3	journal	April 1998
Intrinsic scintillators: TlMgCl3 and TlCaI3 Hawrami, R.; Ariesanti, E.; Wei, H. Journal of Crystal Growth, Vol. 475 https://doi.org/10.1016/j.jcrysgro.2017.06.012	journal	October 2017
Crystal growth, density functional theory, and scintillation properties of Tl3LnCl6:Ce3+ and TlLn2Cl7:Ce3+ (Ln = Y, Gd) van Loef, Edgar; Shirwadkar, Urmila; Pandian, Lakshmi Soundara Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 995 https://doi.org/10.1016/j.nima.2021.165047	journal	April 2021
The HighScore suite Degen, Thomas; Sadki, Mustapha; Bron, Egbert Powder Diffraction, Vol. 29, Issue S2 https://doi.org/10.1017/S0885715614000840	journal	October 2014
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis Song, Jong-Won; Giorgi, Giacomo; Yamashita, Koichi The Journal of Chemical Physics, Vol. 138, Issue 24 https://doi.org/10.1063/1.4811775	journal	June 2013
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
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
GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
The crystal structure of TlMgCl₃ from 290 K to 725 K Onken, Drew R.; Perrodin, Didier; Vogel, Sven C. Acta Crystallographica Section E Crystallographic Communications, Vol. 76, Issue 11 https://doi.org/10.1107/S2056989020013201	journal	October 2020
Thermodynamic Evaluation and Optimization of the LiCl-NaCl-KCl-RbCl-CsCl-MgCl ₂ -CaCl ₂ -SrCl ₂ System Using The Modified Quasichemical Model Chartrand, Patrice; Pelton, Arthur D. Canadian Metallurgical Quarterly, Vol. 39, Issue 4 https://doi.org/10.1179/cmq.2000.39.4.405	journal	January 2000
Thallium magnesium chloride: A high light yield, large effective atomic number, intrinsically activated crystalline scintillator for X-ray and gamma-ray detection Fujimoto, Yutaka; Koshimizu, Masanori; Yanagida, Takayuki Japanese Journal of Applied Physics, Vol. 55, Issue 9 https://doi.org/10.7567/JJAP.55.090301	journal	August 2016

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