Journal
ACS COMBINATORIAL SCIENCE
Volume 13, Issue 4, Pages 382-390Publisher
AMER CHEMICAL SOC
DOI: 10.1021/co200012w
Keywords
High-throughput combinatorial scintillator database; AFLOW; AFLOWLIB consortium
Funding
- Department of Homeland Security-Domestic Nuclear Detection Office
- Office of Naval Research [N00014-07-1-0878, N00014-07-1-1085, N00014-09-1-0921]
- National Science Foundation [DMR-0639822]
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For the purpose of creating a database of electronic structures of all the known inorganic compounds, we have developed a computational framework based on high-throughput ab initio calculations (AFLOW) and an online repository (www.aflowlib.org). In this article, we report the first step of this task: the calculation of band structures for 7439 compounds intended for the research of scintillator materials for gamma-ray radiation detection. Data-mining is performed to select the candidates from 193 456 compounds compiled in the Inorganic Crystal Structure Database. Light yield and scintillation non-proportionality are predicted based on semiempirical band gaps and effective masses. We present a list of materials, potentially bright and proportional, and focus on those exhibiting small effective masses and effective mass ratios.
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