Correlated electronic structure of the high-temperature superconductor Ba2CuO3+δ
Jing-Xuan Wang, Rong-Qiang He, Zhong-Yi Lu
DOI 10.1103/vs7t-b349 · Physical Review B
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Abstract
Cuprate superconductors have attracted extensive attention due to high critical temperatures. Conventional cuprates typically contain perfect CuO2 planes, which are considered as a key factor to superconductivity since the superconductivity takes place in them. However, in Ba2CuO3+δ with δ=0.2 and O-depleted CuO2 planes, superconductivity still arises even with a transition temperature as high as 73 K. Using combined density functional theory and dynamical mean-field theory calculations, we investigated the electronic correlation and electronic structure of Ba2CuO3.25 with alternating quasi-one-dimensional (quasi-1D) CuO planes and O-depleted CuO2 planes. We find that although different from the usual cuprates, the Cu atoms are still dominated by a 3d9 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 insulators, while the O-depleted CuO2 planes are more hole doped, with a two-dimensional correlated electronic structure, and may host superconductivity.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ba2CuO3+δ Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 73 | Pressure not reported | onset |
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