High-throughput computational materials screening of transition metal peroxides.

Semiconductor materials of abnormal stoichiometric ratio often exhibit unique properties, yet it is still a challenge to determine the structures of such materials in an efficient way. Herein, we propose a method for structurally biased screening according to the coordination numbers and the numbers of Wyckoff positions, balancing the atom local environment and the global symmetry of structures. Based on first-principles calculations, we have predicted two metastable peroxides 2/-ScO and -TiO with more than six coordination points. For these two structures, the most stable intrinsic defect is the oxygen vacancy (V) at the peroxide anion (O2-2), which induces the absence of antibonding orbital formed by O2-2 near the valence band maximum. With the introduction of V, the decrease of coordination numbers leads to charge recombination, and results in the appearance of an ordered phase TiO with stronger Ti-O orbital hybridization. The proposed method presents a promising and feasible approach for the screening of novel compounds.