Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

0927-0256/$ see front matter 2008 Elsevier B.V. A doi:10.1016/j.commatsci.2008.07.016 * Corresponding author. E-mail addresses: [email protected] (O. Eri fysik.uu.se (M. Klintenberg). 1 Partly affiliated at Lawrence Berkeley National La during years 2002–2005. 2 Tel.: +46 18 4713625; fax: +46 18 4713524. 3 Partly affiliated at LBNL during years 1998–2005. 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]). 2008 Elsevier B.V. All rights reserved.