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

@article{Lane2020LandscapeOC,
title={Landscape of coexisting excitonic states in the insulating single-layer cuprates and nickelates},
author={Christopher A. Lane and Jian-Xin Zhu},
journal={Physical Review B},
year={2020}
}
• Published 28 February 2020
• Physics
• Physical Review B
We present an $\textit{ab initio}$ 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…
2 Citations

## Figures and Tables from this paper

Acoustic plasmons and conducting carriers in hole-doped cuprate superconductors
• Physics
• 2020
The superconductivity of cuprates, which has been a mystery ever since its discovery decades ago, is created through doping electrons or holes into a Mott insulator. There, however, exists an
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
• Materials Science
Physical Review Materials
• 2021
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of 14 compounds has been

## References

SHOWING 1-10 OF 77 REFERENCES
Excitons in insulating cuprates.
• Simón, Lema
• Physics
Physical review. B, Condensed matter
• 1996
Electronic excitations near the charge-transfer gap in insulating CuO$_2 planes are studied and excitonic states of the insulator include hybrid$d_{xy}-p_\pi $states of$A_{2g}$symmetry. Superconductivity in an infinite-layer nickelate • Physics, Materials Science Nature • 2019 The observation of superconductivity in an infinite-layer nickelate that is isostructural to infinite- Layer copper oxides11–13 and the possibility of a family of nickelate superconductors analogous to Copper oxides and pnictides25 is suggested. Antiferromagnetic ground state of La2CuO4 : A parameter-free ab initio description • Materials Science Physical Review B • 2018 We show how an accurate first-principles treatment of the antiferromagnetic ground state of${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}\$ can be obtained without invoking any free parameters such as the
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
• Physics
• 2018
A first-principles density-functional description of the electronic structures of the high-Tc cuprates has remained a long-standing problem since their discovery in 1986, with calculations failing to
Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3.
• Physics
Physical review. B, Condensed matter
• 1994
This work presents the method which delivers the correct insulating antiferromagnetic ground state in the correlated oxides preserving other properties as well as the efficiency of the standard LDA, and compares results with the standard local spin density approximation calculation and multiband Hubbard model calculations.
Real-space pairing through charge transfer excitons in high-TC cuprates.
• Physics
Inorganic chemistry
• 2008
It is shown that mobile exciton-solvated doping holes should be associated in pairs either by a deep energy well or as thermodynamically stable pairs that can glide in the [100] or [010] direction after Bose condensation.
Mott gapping in 3dABO3 perovskites without Mott-Hubbard interelectronic repulsion energy U
• Physics
Physical Review B
• 2019
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic interelectronic repulsion codified
Exciton dispersion in molecular solids
• Physics
Journal of physics. Condensed matter : an Institute of Physics journal
• 2015
The mixing between Frenkel and charge-transfer excitons and the origin of their Davydov splitting in the framework of many-body perturbation theory is discussed and a link with model approaches based on molecular states is established.
Origin of band gaps in 3d perovskite oxides
• Materials Science
Nature Communications
• 2019
It is shown that, if one allows symmetry-breaking energy-lowering crystal symmetry reductions and electronic instabilities within DFT, one successfully and systematically recovers the trends in the observed band gaps, magnetic moments, type of magnetic and crystallographic ground state, bond disproportionation and ligand hole effects, and the amplitude of structural deformation modes.
Exciton condensation in strongly correlated electron bilayers
• Physics
• 2013
We studied the possibility of exciton condensation in Mott insulating bilayers. In these strongly correlated systems, an exciton is the bound state of a double occupied and empty site. In the strong