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The role of stacked behavior in the structural and electronic properties of hexagonal ZnO (h-ZnO) has been studied by first-principles calculations based on Heyd–Scuseria–Ernzerhof (HSE) hybrid functional theory. Our calculated results show that the formation energies of four metastable stacked structures are at least higher by 0.8eV/unit-cell than that of the most stable one. This can be explained...
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