Phase transition and electronic properties of Co–As binary compounds at high pressure

Abstract

New stable stoichiometries in the Co–As system are investigated up to 100 GPa by the CALYPSO structure prediction method. In particular, we found three novel stable compounds of Co₂As-Pnma, CoAs₂-Pnnm, and CoAs₃-C2/m at high pressure. According to the theoretical electronic band structures, the structures of Co₂As-Pnma, CoAs₂-Pnnm, and CoAs₃-C2/m have metallic characters, and a pressure-induced electronic topological transition was found in CoAs₃-C2/m, which is not shown in other stoichiometries of the Co–As system. The calculated results of the electron localization function show that there are polar covalent bond interactions between Co atoms and As atoms in CoAs₂-Pnnm and CoAs₃-C2/m. The present results can be helpful for understanding diverse structures and properties of Co–As binary compounds under high pressure.