Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA.
ACS Comb Sci. 2011 Jul 11;13(4):382-90. doi: 10.1021/co200012w. Epub 2011 Jun 16.
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.
为了创建一个包含所有已知无机化合物电子结构的数据库，我们开发了一个基于高通量从头算计算（AFLOW）和在线存储库（www.aflowlib.org）的计算框架。在本文中，我们报告了这项任务的第一步：计算 7439 种化合物的能带结构，这些化合物旨在研究用于 γ 射线辐射探测的闪烁体材料。通过数据挖掘从无机晶体结构数据库中编译的 193456 种化合物中选择候选材料。根据半经验带隙和有效质量预测光产率和闪烁体非比例性。我们提供了一份可能具有亮度和比例性的材料清单，并重点关注那些具有小有效质量和有效质量比的材料。
