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

  • Zagorac D
  • Schön J
  • Jansen M
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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.nema

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Zagorac, D., Schön, J., & Jansen, M. (2013). Identification of promising chemical systems for the synthesis of new materials structure types: An ab initio minimization data mining approach. Processing and Application of Ceramics, 7(1), 37–41. https://doi.org/10.2298/pac1301037z

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