Disentangling the role of bond lengths and orbital symmetries in controlling $T_c$ in YBa${}_2$Cu${}_3$O${}_7$

Abstract

Optimally doped YBCO (YBa${}_2$Cu${}_3$O${}_7$) has a high critical temperature, at 92 K. It is largely believed that Cooper pairs form in YBCO and other cuprates because of spin fluctuations, the issue and the detailed mechanism is far from settled. In the present work, we employ a state-of-the-art \emph{ab initio} ability to compute both the low and high energy spin fluctuations in optimally doped YBCO. We benchmark our results against recent inelastic neutron scattering and resonant inelastic X-ray scattering measurements. Further, we use strain as an external parameter to modulate the spin fluctuations and superconductivity. We disentangle the roles of Barium-apical Oxygen hybridization, the interlayer coupling and orbital symmetries by applying an idealized strain, and also a strain with a fully relaxed structure. We show that shortening the distance between Cu layers is conducive for enhanced Fermi surface nesting, that increases spin fluctuations and drives up $T_c$. However, when the structure is fully relaxed electrons flow to the d${}_{z^2}$ orbital as a consequence of a shortened Ba-O bond which is detrimental for superconductivity

arXiv comment5 pages, 4 figures

References in corpus (26)

• A Common Thread: the pairing interaction for the unconventional superconductors
• Resonant Inelastic X-ray Scattering Studies of Elementary Excitations
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Intense paramagnon excitations in a large family of high-temperature superconductors
• Optically enhanced coherent transport in YBa2Cu3O6.5 by ultrafast redistribution of interlayer coupling
• TRIQS/CTHYB: A Continuous-Time Quantum Monte Carlo Hybridization Expansion Solver for Quantum Impurity Problems
• Strength of the Spin-Fluctuation-Mediated Pairing Interaction in a High-Temperature Superconductor
• Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
• Spin dynamics and an orbital-antiphase pairing symmetry in iron-based superconductors
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• Three dimensional collective charge excitations in electron-doped cuprate superconductors
• Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation
• Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
• Origin of the material dependence of $T_c$ in the single-layered cuprates
• Dispersive spin excitations in highly overdoped cuprates revealed by resonant inelastic x-ray scattering
• Merging GW with DMFT and non-local correlations beyond
• Self-energies in itinerant magnets: A focus on Fe and Ni
• Magnetic Excitations and their energy change available to Superconducting Condensation in Optimally Doped YBa${}_2$Cu${}_3$O${}_{6.95}$
• Direct Observation of Orbital Hybridisation in a Cuprate Superconductor
• Electron-Phonon-Driven Three-Dimensional Metallicity in an Insulating Cuprate
• Resonant inelastic x-ray scattering as a probe of band structure effects in cuprates
• Controlling T${}_c$ through band structure and correlation engineering in collapsed and uncollapsed phases of iron arsenides
• Interplay between band structure and Hund's correlation to increase T${}_c$ in FeSe
• Metal-insulator transition in copper oxides induced by apex displacements
• Role of nematicity in controlling spin fluctuations and superconducting Tc in bulk FeSe

Cited by in corpus (1)

• Interfacial and thickness effects in La${}_{2/3}$Sr${}_{1/3}$MnO${}_3$/YBa${}_2$Cu${}_3$O${}_7$ superlattices