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

Lane, Christopher A.; Zhu, Jianxin

doi:10.1103/physrevb.101.155135

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

Journal Article · Mon Apr 27 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.101.155135· OSTI ID:1659215

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We present an ab initio study of the excitonic states of a prototypical high-temperature superconductor La₂CuO₄ and compare them to the isostructural single-layer nickelate La₂NiO₄. A key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La₂CuO₄ are delocalized and can freely move in the CuO₂ plane without disturbing the antiferromagnetic order. In contrast, in La₂NiO₄, 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.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1659215

Report Number(s):: LA-UR--20-21955

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 15 Vol. 101; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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