Electronic structures of quasi-one-dimensional cuprate superconductors Ba$_2$CuO$_{3+δ}$

Abstract: An intact CuO$2$ plane is widely believed to be a prerequisite for the high-$T_c$ superconductivity in cuprate superconductors. However, an exception may exist in the superconducting Ba$_2$CuO${3+\delta}$ materials where CuO chains play a more important role. From first-principles density functional theory calculations, we have studied the electronic and magnetic structures of Ba$2$CuO${3+\delta}$. The stoichiometric Ba$2$CuO$_3$ and Ba$_2$CuO$_4$ contain quasi-one-dimensional CuO chains and intact two-dimensional CuO$_2$ planes, respectively. In comparison with the nonmagnetic metal Ba$_2$CuO$_4$, Ba$_2$CuO$_3$ is found to be an antiferromagnetic (AFM) Mott insulator. It possesses a nearest-neighbor intra-chain antiferromagnetic (AFM) coupling and a weak inter-chain interaction, and its lowest unoccupied band and highest occupied band are contributed by Cu 3$d{b^2-c^2}$-orbital (or $d_{x^2-y^2}$-orbital if we denote the $bc$-plane as the $xy$-plane) and O 2$p$-orbitals, respectively. Total energy calculations indicate that the oxygen vacancies in Ba$2$CuO${3+\delta}$ prefer to reside in the planar sites rather than the apical oxygens in the CuO chains, in agreement with the experimental observation. Furthermore, we find that the magnetic frustrations or spin fluctuations can be effectively induced by moderate charge doping. This suggests that the superconducting pairing in oxygen-enriched Ba$2$CuO${3+\delta}$ or oxygen-deficient Ba$2$CuO${4-\delta}$ is likely to be mainly driven by the AFM fluctuations within CuO chains.