Correlated electronic structure of high-temperature superconductor Ba${}_2$CuO${}_{3+\delta }$

Abstract

Cuprate superconductors have attracted extensive attention due to high critical temperatures. Conventional cuprates typically contain perfect CuO${}_2$ planes which are considered as a key factor to superconductivity since the superconductivity takes place in them. However, in Ba${}_2$CuO${}_{3+\delta }$ with $\delta =0.2$ and O-depleted CuO${}_2$ planes, superconductivity still arises even with a transition temperature as high as 73 K. Using combined density functional theory and dynamical mean-field theory (DFT+DMFT) calculations, we investigated the electronic correlation and electronic structure of Ba${}_2$CuO${}_{3.25}$ with alternating quasi-one-dimensional (1D) CuO planes and O-depleted CuO${}_2$ planes. We find that although different from the usual cuprates, the Cu atoms are still dominated by a 3$d^9$ configuration and the system is of a new kind of correlated single-orbital physics. The quasi-1D CuO planes, composed of parallel Cu-O chains, are slightly hole-doped quasi-1D Mott insulator, while the O-depleted CuO${}_2$ planes are more hole doped, with a 2D correlated electronic structure, and may host superconductivity.

arXiv comment8 pages, 4 figures, 2 tables

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