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Doping induced charge redistribution in the high temperature superconductor HgBa2CuO4

P. Süle·C. Ambrosch-Draxl·H. Auer·E. Y. Sherman
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Abstract

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 HgBa$_2$CuO$_{4+δ}$. 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 CuO$_2$ 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.

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P. Süle, C. Ambrosch-Draxl, H. Auer, E. Y. Sherman. 2001-09-05. Doping induced charge redistribution in the high temperature superconductor HgBa2CuO4. https://arxiv.org/abs/cond-mat/0109089

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