Landscape of coexisting excitonic states in the insulating single-layer cuprates and nickelates

Abstract

We present an $\text{ab initio}$ study of the excitonic states of a prototypical high-temperature superconductor La${}_2$CuO${}_4$ and compare them to the isostructural single-layer nickelate La${}_2$NiO${}_4$. Key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La${}_2$CuO${}_4$ are delocalized and can freely move in the CuO${}_2$ plane without disturbing the antiferromagnetic order. In contrast, in La${}_2$NiO${}_4$ we find the low-lying excitonic states to be extremely localized, producing a nearly flat dispersion. The theoretically obtained excitonic dispersion and behavior are in excellent agreement with RIXS observations. To classify the excitons we project the electron-hole coupling onto each atomic site including the full manifold of atomic orbitals. We find the excitons to be composed of a linear combination of exciton classes, including Mott-Hubbard, $d-d$, and charge-transfer. The implication of these excitations to the high-$T_c$ pairing mechanism is also discussed.

arXiv comment11 pages, 4 figures

References in corpus (30)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• A Common Thread: the pairing interaction for the unconventional superconductors
• Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
• Spin-Orbital Separation in the quasi 1D Mott-insulator Sr2CuO3
• Cluster Dynamical Mean Field Theory of the Mott Transition
• Origin of band gaps in 3d perovskite oxides
• One-band tight-binding model parametrization of the high-$T_c$ cuprates, including the effect of $k_z$-dispersion
• Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation
• Excitonic quasiparticles in a spin-orbit Mott insulator
• Antiferromagnetic Ground State of La${}_2$CuO${}_4$: A Parameter-free Ab Initio Description
• Electronic Collective Modes and Superconductivity in Layered Conductors
• Resonant inelastic x-ray scattering study of charge excitations in La2CuO4
• Landscape of competing stripe and magnetic phases in cuprates
• Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
• Intrinsic coupling of orbital excitations to spin fluctuations in Mott insulators
• Intermediate Coupling Model of the Cuprates
• Converged GW quasiparticle energies for transition metal oxide perovskites
• Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
• Charge self-consistent many-body corrections using optimized projected localized orbitals
• Excitons in insulating cuprates
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
• DFT+U study of magnetic order in doped La${}_2$CuO${}_4$ crystals
• Effective SU(2) theory for the pseudogap state
• Excitons in Mott insulators
• Excitons and Dark Fermions as Origins of Mott Gap, Pseudogap and Superconductivity in Cuprate Superconductors --- General Idea and Basic Concept Based on Gap Physics
• Exciton condensation in strongly correlated electron bilayers
• Exciton doublet in the Mott-Hubbard LiCuVO${}_4$ insulator identified by spectral ellipsometry
• Local particle-hole pair excitations by SU(2) symmetry fluctuations
• Excitonic insulators as a model of $d-d$ and Mott transitions in strongly correlated materials
• Spinon-orbiton repulsion and attraction mediated by Hund's rule

Cited by in corpus (8)

• $f$-electron and magnetic ordering effects in nickelates LaNiO${}_2$ and NdNiO${}_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band
• Acoustic plasmons and conducting carriers in hole-doped cuprate superconductors
• First-principles study of electron and hole doping in perovskite nickelates
• Assessing the correlated electronic structure of lanthanum nickelates
• Parameter free treatment of a layered correlated van der Waals magnet: CrPS${}_4$
• Inducing chiral superconductivity on honeycomb lattice systems
• Excitonic wave-packet evolution in a two-orbital Hubbard model chain: A real-time real-space study
• Ligand Field Exciton Annihilation in Bulk CrCl3