Doping induced charge redistribution in the high temperature superconductor HgBa2CuO4

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To understand the link between doping and electronic properties in high temperature superconductors, we report first-principles calculations on the oxygen doping effect for the single layer cuprate HgBa₂CuO₄₊δ. The doping effect is studied both by supercell and single cell virtual crystal type approaches. We find ionic behavior of the dopant atom up to an optimal doping concentration of δ=0.22. The excess oxygen attracts electrons from the CuO₂ plane leading to an increase of the hole concentration in this building block. The maximum amount of holes is reached when the oxygen p-shell is nearly completely filled. As a consequence the density of states at the Fermi level exhibits a pronounced maximum at the optimal oxygen content. The calculated hole content as a function of doping is in accordance with experimental findings.