期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 44, 期 4, 页码 1042-1049出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2008.07.016
关键词
Electronic structure theory; Data mining; Scintillating materials
资金
- NNSA/na22
- HSARPA
- Stiftelsen for internationalisering av hogre utbildning och forskning (STINT)
- Vetenskapsradet (VR)
- Kungliga vetenskapsakademin (KVA)
- SNIC/SNAC
- Goran Gustafsson Stiftelse
A highly accelerated electronic structure implementation and data mining algorithms have been combined with structural data from the inorganic crystal structure database to generate materials properties for about 22,000 inorganic compounds. It is shown how data mining algorithms employed on the database can identify new functional materials with desired materials properties, resulting in a prediction of 136 novel materials with potential for use as detector materials for ionizing radiation. The methodology behind the automatized ab initio approach is presented, results are tabulated and a version of the complete database is made available at the internet web site (Ref. [1]). (C) 2008 Elsevier B.V. All rights reserved.
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