Identification of promising chemical systems for the synthesis of new materials structure types: An ab initio minimization data mining approach

Abstract

In this research we performed data exploring for binary compounds with elements from groups V, IV-VI, and III-VII, with the goal to identify chemical systems where the recently proposed “5-5” structure type might be experimentally accessible. Among others, TlF, SnO, SnS, SnSe, GeS, GeSe, PbO, PbS, ZnO and ZnS, were chosen for the study. For each of these systems, a local optimization on ab initio level with the LDA functional was performed for the 5-5 structure type, plus other experimentally observed and theoretically proposed structure types, for comparison. Afterwards, the results were combined with earlier theoretical work involving the 5-5 structure in the earth alkaline metal oxides and the alkali metal halides. As a result, we suggest the GeSe and the ZnO systems as the most suitable ones for synthesizing the 5-5 structure type.

Keywords

• ab initio
• data mining
• binary compounds
• 5-5 structure type