Data mining and accelerated electronic structure theory as a tool in the search for new fun.pdf

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials C. Ortiz,? O. Eriksson, and M. Klintenberg? Department of Physics, Uppsala University, Box 530, SE-751 21 Uppsala, Sweden (Dated: August 15, 2008) Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implemen- tation has been combined with structural data from the Inorganic Crystal Structure Database to generate results for highly accelerated electronic structure calculations of about 22,000 inorganic compounds. It is shown how data mining algo- rithms employed on the database can identify new functional materials with desired materials prop- erties, resulting in a prediction of 136 novel mate- rials 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 com- plete database is made available at the internet web site http://gurka.fysik.uu.se/ESP/ (Ref.1). Sensors, solar cells, advanced batteries, and magnetic strips in credit cards are examples of functional materials present in every-day life. One important task for the re- search in materials science is the continuous improvement and discovery of new such advanced materials. Ab-initio electronic structure calculations as a tool for predicting materials properties have steadily increased in use over the years [2] and play today an important role due to the relatively inexpensive and versatile guidance it of- fers. There are currently some 8000 studies published annually with this method. Electronic structure theory applied in materials re- search is typically done in a fashion where a calculation follows, or accompanies, an experimental result. Knowl- edge on an atomistic level is thus gained which can help in understanding the experimental results