Tuning Hole Mobility, Concentration, and Repulsion in High-$T_c$ Cuprates via Apical Atoms

Abstract

Using a newly developed first-principles Wannier-states approach that takes into account large on-site Coulomb repulsion, we derive the effective low-energy interacting Hamiltonians for several prototypical high-$T_c$ superconducting cuprates. The material dependence is found to originate primarily from the different energy of the apical atom $p_z$ state. Specifically, the general properties of the low-energy hole state, namely the Zhang-Rice singlet, are significantly modified by a triplet state associated with this $p_z$ state, via additional intra-sublattice hoppings, nearest-neighbor "super-repulsion", and other microscopic many-body processes. Possible implications on modulation of $T_c$, local superconducting gaps, charge distribution, hole mobility, electron-phonon interaction, and multi-layer effects are discussed.

5 pages, 3 figures, 1 table

References in corpus (5)

• The Ground State of the Pseudogap in Cuprate Superconductors
• Imaging the impact on cuprate superconductivity of varying the inter-atomic distances within individual crystal unit-cells
• Uniform Mixing of High-Tc Superconductivity and Antiferromagnetism on a Single CuO2 Plane in Hg-based Five-layered Cuprate
• First principle computation of stripes in cuprates
• Correlating off-stoichiometric doping with nanoscale electronic disorder and quasiparticle interference pattern in high-$T_c$ superconductor Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$

Cited by in corpus (23)

• Ultrafast optical spectroscopy of strongly correlated materials and high-temperature superconductors: a non-equilibrium approach
• Instability, Intermixing and Electronic Structure at the Epitaxial LaAlO3/SrTiO3(001) Heterojunction
• Imaging the impact on cuprate superconductivity of varying the inter-atomic distances within individual crystal unit-cells
• Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
• Pressure Driven Fractionalization of Ionic Spins Results in Cupratelike High-$T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$
• ARPES measurements of the superconducting gap of Fe-based superconductors and their implications to the pairing mechanism
• Strongly correlated doped hole carriers in the superconducting nickelates: Their location, local many-body state, and low-energy effective Hamiltonian
• Experimental Evidence that Zn Impurities Pin Pair-Density-Wave Order in La${}_{2-x}$Ba${}_x$CuO${}_4$
• Effect of structural supermodulation on superconductivity in tri-layer cuprate Bi2Sr2Ca2Cu3O10+x
• Charge Ordering in Half-Doped Manganites: Weak Charge Disproportion and Leading Mechanisms
• What is the valence of Mn in Ga${}_{1-x}$Mn${}_x$N?
• Electronic structure of the ingredient planes of cuprate superconductor Bi2Sr2CuO6+δ: a comparison study with Bi2Sr2CaCu2O8+δ
• Phase Competition and Anomalous Thermal Evolution in High-Temperature Superconductors
• Origin of the T${}_c$ enhancement in heterostructure cuprate superconductors
• Dimerization and spin-decoupling in two-leg Heisenberg ladder with frustrated trimer rungs
• First-principles method of propagation of tightly bound excitons: exciton band structure of LiF and verification with inelastic x-ray scattering
• Quantum liquid with strong orbital fluctuations: the case of a pyroxene family
• Distinct oxygen hole doping in different layers of $\mathrm{S}{\mathrm{r}}_2\mathrm{Cu}{\mathrm{O}}_{4-\delta }-\mathrm{L}{\mathrm{a}}_2\mathrm{Cu}{\mathrm{O}}_4$ superlattices
• Proposal to improve Ni-based superconductors via enhanced charge transfer
• Machine-learning the spectral function of a hole in a quantum antiferromagnet
• Exact solution of the frustrated Potts model with next-nearest-neighbor interactions in one dimension via AI bootstrapping
• Spectrum of the hole excitation in spin-orbit Mott insulator Na${}_2$IrO${}_3$
• Unveiling Stripe-shaped Charge Density Modulations in Doped Mott Insulators