期刊
IEEE TRANSACTIONS ON NUCLEAR SCIENCE
卷 57, 期 4, 页码 2303-2308出版社
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
DOI: 10.1109/TNS.2010.2052468
关键词
ab initio; cesium iodide; charge carriers; density functional theory; exciton; lanthanum bromide; lanthanum chloride; luminescence; modeling; quantum mechanics; scintillator
资金
- Radiation Detection Materials Discovery (RDMD) initiative
- U.S. Department of Energy (DOE) [NA-22, DE-AC05-76RL01830]
We present computational results for trapping of polarons and excitons in undoped CsI, LaCl3 and LaBr3, using plane-wave-pseudopotential density functional theory with Hartree-Fock exact exchange. The optimized V-K center and STE in CsI is a distortion of two iodine atoms from the lattice to form an interstitial bound I-2(-) molecule, consistent with previous theoretical and experimental results. In both LaCl3 and LaBr3, the relaxed STE configuration involves only one displaced halide ion, and does not form an X-2(-). The calculated luminescence energy for the STE in LaCl3 and LaBr3 is 4.1 and 3.7 eV, respectively.
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