Abstract
Abstract The high-pressure stability of zinc oxide has been investigated here using a variable composition ab initio evolutionary algorithm. In addition to the well-known ZnO, we predict a new stable compound ZnO2 with I4/mcm space group, which becomes thermodynamically stable only above 120 GPa. Furthermore, to shed light on the new predicted compound, we have evaluated its entire ground state properties including structural, mechanical and electronic quantities. The high-pressure investigation of Zn–O shows that ZnO knows a phase transition at around 10 GPa. It stabilizes in B4 wurtzite structure at ambient conditions up to 10 GPa. Above this pressure, ZnO stabilizes in B1 structure. This agrees well with the previous experimental and theoretical studies.
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