Berlin 2018 – scientific programme
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DS: Fachverband Dünne Schichten
DS 38: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials VIII (joint session O/TT/MM/DS/CPP)
DS 38.6: Talk
Friday, March 16, 2018, 11:45–12:00, HL 001
The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining — •Miguel Marques1 and Antonio Sanna2 — 1Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany — 2Max-Planck Institut für Microstrukture Physics, Weinberg 2, 06120 Halle, Germany
Starting from the experimental data contained in the inorganic crystal structure database, we use a statistical analysis to determine the likelihood that a chemical element A can be replaced by another B in a given structure. This information can be used to construct a matrix where each entry (A,B) is a measure of this likelihood. By ordering the rows and columns of this matrix in order to reduce its bandwidth, we construct a one-dimension ordering of the chemical elements, analogous to the famous Pettifor scale. The new scale shows large similarities with the one of Pettifor, but also striking differences, especially in what comes to the ordering of the non-metals.