Structure and properties of CuO–ZnO alloys under high pressure: A density functional theory study

Abstract

Over recent decades, CuO–ZnO structures have been extensively investigated on account of their excellent properties and applications. However, there is still a lack of comprehensive studies on the structural and property variations in systems with different compositions under high pressure. In this study, the first-principles method was used to investigate the electronic and mechanical properties of the CuO–ZnO system under high pressure. We predict the presence of five stable ordered CuO–ZnO structures within the pressure range of 0–60 GPa. Notably, our computational analysis reveals the existence of superconductivity in CuZn3O4_Pm3‾m, which exhibits a transition temperature of 4.7K at 58 GPa.