Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi‐methodological approach

Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi‐methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT‐LDA and hybrid PBE0 functionals. The experimentally observed α‐ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.