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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: Vortrag

Freitag, 16. März 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.