title: 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.
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA.
authors.forename: Wahyu
authors.initials: W
authors.lastname: Setyawan
authors.forename: Romain M
authors.initials: RM
authors.lastname: Gaume
authors.forename: Stephanie
authors.initials: S
authors.lastname: Lam
authors.forename: Robert S
authors.initials: RS
authors.lastname: Feigelson
authors.forename: Stefano
authors.initials: S
authors.lastname: Curtarolo
mesh_terms: D000465:Algorithms; D017076:Computer-Aided Design; D007287:Inorganic Chemicals / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013816:Thermodynamics; D014965:X-Rays
chemical_list: D007287:Inorganic Chemicals