Two-band Conduction and Nesting Instabilities in Superconducting Ba${}_2$CuO${}_{3+\delta }$: a First Principles Study

Abstract

First principles investigations of the high temperature superconducting system Ba${}_2$CuO${}_{3+\delta }$, recently discovered at $\delta \approx 0.2$ at $T_c=70$ K, are applied to demonstrate the effects of oxygen ordering on the electronic and magnetic properties. The observed `highly over-doped' superconducting phase displays stretched Cu-planar oxygen O${}_{\mathrm{P}}$ distances and anomalously shortened Cu-apical O${}_{\mathrm{A}}$ separations compared with other cuprates. The stoichiometric system $\delta =0$, with its strongly one-dimensional (1D) Cu-O${}_{\mathrm{P}}$ chain structure, when nonmagnetic shows 1D Fermi surfaces that lead, within density functional theory, to antiferromagnetic Cu-O${}_{\mathrm{P}}$ chains (a spin-Peierls instability). Accounting for 1D fluctuations and small interchain coupling according to the theory of Schulz indicates this system, like Sr${}_2$CuO${}_3$, is near the 1D Luttinger-liquid quantum critical phase. The unusual Cu-O bond lengths per se have limited effects on other properties for $\delta$=0. We find that a `doubled bilayer' structure of alternating Cu-O${}_{\mathrm{P}}$ chains and wide rung Cu${}_3$O${}_4$ ladders is the energetically preferred one of three possibilities where the additional oxygen ions bridge Cu-O${}_{\mathrm{P}}$ chains in the superconducting phase $\delta =1/4$. Nominal formal valences of the three Cu sites are discussed. The six-fold (octahedral) site is the most highly oxidized, accepting somewhat more holes in the $d_{z^2}$ orbital than in the $d_{x^2-y^2}$ orbital. The implication is that two-band physics is involved in the pairing mechanism and the superconducting carriers. The Fermi surfaces of this metallic bilayer structure show both 1D and 2D strong (incipient) nesting instabilities, possibly accounting for the lack of clean single-phase samples based on this structure and suggesting importance for the pairing mechanism.

arXiv comment13 pages

References in corpus (26)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Spin-Orbital Separation in the quasi 1D Mott-insulator Sr2CuO3
• Dynamics of coupled quantum spin chains
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaOFeAs
• Anisotropy and Magnetism in the LSDA+U Method
• Insulating Ferromagnetism in La${}_4$Ba${}_2$Cu${}_2$O${}_{10}$: an \textit{Ab Initio} Wannier Function Analysis
• Superconductivity in a unique type of copper oxide
• 17O NMR study of q=0 spin excitations in a nearly ideal S=1/2 1D Heisenberg antiferromagnet, Sr2CuO3, up to 800 K
• Direct observation of multi-spinon excitations outside of the two-spinon continuum in the antiferromagnetic spin chain cuprate Sr2CuO3
• Enhancement of the superconducting critical temperature of Sr2CuO3+d up to 95K by ordering dopant atoms
• Fluctuation-frustrated flat band instabilities in NdNiO2
• The dawn of the nickel age of superconductivity
• Superconducting mechanism for the cuprate Ba${}_2$CuO${}_{3+\delta }$ based on a multiorbital Lieb lattice model
• Perovskite ThTaN3: a Large Thermopower Topological Crystalline Insulator
• Electronic structures of quasi-one-dimensional cuprate superconductors Ba${}_2$CuO${}_{3+\delta }$
• Electronic structure and two-band superconductivity in unconventional high-$T_c$ cuprates Ba${}_2$CuO${}_{3+\delta }$
• In-plane ordering of O vacancies in a high-Tc cuprate superconductor with compressed Cu-O octahedrons: a first-principles cluster expansion study
• Proposed ordering of textured spin singlets in a bulk infinite layer nickelate
• t-J model on the effective brick-wall lattice for the recently discovered high-temperature superconductor Ba${}_2$CuO${}_{3+\delta }$
• $d$-wave and $s^{\pm }$ Pairing Strengths in Ba${}_2$CuO${}_{3+\delta }$
• Crystalline and magnetic structure of Ba2CuO3+δ investigated by x-ray absorption spectroscopy and resonant inelastic x-ray scattering
• Two-Dimensionality of Magnetic Excitations on the Trellis Lattice: (La,Sr,Ca)${}_{14}$Cu${}_{24}$O${}_{41}$ and SrCu${}_2$O${}_3$
• Novel magnetic phase in a weakly ordered spin-1/2 chain antiferromagnet Sr${}_2$CuO${}_3$

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