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High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.

Publication ,  Journal Article
Setyawan, W; Gaume, RM; Lam, S; Feigelson, RS; Curtarolo, S
Published in: ACS combinatorial science
July 2011

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.

Duke Scholars

Published In

ACS combinatorial science

DOI

EISSN

2156-8944

ISSN

2156-8952

Publication Date

July 2011

Volume

13

Issue

4

Start / End Page

382 / 390

Related Subject Headings

  • X-Rays
  • Thermodynamics
  • Quantum Theory
  • Molecular Dynamics Simulation
  • Models, Molecular
  • Inorganic Chemicals
  • Computer-Aided Design
  • Algorithms
  • 3405 Organic chemistry
  • 3404 Medicinal and biomolecular chemistry
 

Citation

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ICMJE
MLA
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Setyawan, W., Gaume, R. M., Lam, S., Feigelson, R. S., & Curtarolo, S. (2011). High-throughput combinatorial database of electronic band structures for inorganic scintillator materials. ACS Combinatorial Science, 13(4), 382–390. https://doi.org/10.1021/co200012w
Setyawan, Wahyu, Romain M. Gaume, Stephanie Lam, Robert S. Feigelson, and Stefano Curtarolo. “High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.ACS Combinatorial Science 13, no. 4 (July 2011): 382–90. https://doi.org/10.1021/co200012w.
Setyawan W, Gaume RM, Lam S, Feigelson RS, Curtarolo S. High-throughput combinatorial database of electronic band structures for inorganic scintillator materials. ACS combinatorial science. 2011 Jul;13(4):382–90.
Setyawan, Wahyu, et al. “High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.ACS Combinatorial Science, vol. 13, no. 4, July 2011, pp. 382–90. Epmc, doi:10.1021/co200012w.
Setyawan W, Gaume RM, Lam S, Feigelson RS, Curtarolo S. High-throughput combinatorial database of electronic band structures for inorganic scintillator materials. ACS combinatorial science. 2011 Jul;13(4):382–390.
Journal cover image

Published In

ACS combinatorial science

DOI

EISSN

2156-8944

ISSN

2156-8952

Publication Date

July 2011

Volume

13

Issue

4

Start / End Page

382 / 390

Related Subject Headings

  • X-Rays
  • Thermodynamics
  • Quantum Theory
  • Molecular Dynamics Simulation
  • Models, Molecular
  • Inorganic Chemicals
  • Computer-Aided Design
  • Algorithms
  • 3405 Organic chemistry
  • 3404 Medicinal and biomolecular chemistry