The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials
Abstract
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 γ-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 nonproportionality 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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Cites
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2004) · doi:10.1017/cbo9780511805769 · Cited by 1,752
High-throughput electronic band structure calculations: Challenges and tools
Setyawan, W., & Curtarolo, S. (2010) · Computational Materials Science · doi:10.1016/j.commatsci.2010.05.010 · Cited by 1,692
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Recent advances and applications of machine learning in solid-state materials science
Schmidt, J., Marques, M. R. G., Botti, S., & Marques, M. A. L. (2019) · npj Computational Materials · doi:10.1038/s41524-019-0221-0 · Cited by 2,607
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., & Wolverton, C. (2015) · npj Computational Materials · doi:10.1038/npjcompumats.2015.10 · Cited by 2,378
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
AFLOW: An automatic framework for high-throughput materials discovery
Curtarolo, S., Setyawan, W., Hart, G. L. W., Jahnatek, M., Chepulskii, R. V., Taylor, R. H., Wang, S., Xue, J., Yang, K., Levy, O., et al. (2012) · Computational Materials Science · doi:10.1016/j.commatsci.2012.02.005 · Cited by 1,531
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Metadata
- Authors
- Setyawan, W., Gaume, R. M., Lam, S., Feigelson, R. S., & Curtarolo, S.
- Venue
- ACS Combinatorial Science
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-06-16
- Volume
- 13
- Issue
- 4
- Pages
- 382-390
- ISSN
- 2156-8944 (ISSN-L)
- 2156-8952
- OpenAlex
- W2331520253
- Cited by
- 243
- References
- 2
- FWCI
- 14.47
- Type
- journal article
- Language
- en
- Open access
- closed
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