Relevance of 
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 multiplet structure in models of high-
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 cuprates

Jiang, Mi; Moeller, Mirko; Berciu, Mona; Sawatzky, G. A.

doi:10.1103/physrevb.101.035151

Cited by 26 publications

(33 citation statements)

References 37 publications

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“…It also means pairing symmetry of Ba214 may carry admixtures from more than one gap, and the system becomes more three-dimensional. It renders this new HTS cuprate a multi-band system like the iron-based superconductors [36][37][38]. K. Liu et al suggested that the AFM fluctuations in onedimensional Cu-O chains may play an important role in the superconducting pairing of electrons [36].…”

Section: Resultsmentioning

confidence: 99%

“…T. Maier et al found two domes of pairing strength while one corresponds to the extremely overdoped regime and there is significant pairing strength in both the d-wave and s ± channels in the overdoped regime [37]. M. Jiang et al provided a new model featuring in a Cu-3d multiplet structure that only the ligand O-2p orbitals play an essential role [38].…”

Section: Resultsmentioning

confidence: 99%

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The Unconventional Copper Oxide Superconductor with Conventional Constitution

Zhao

Cao

et al. 2019

J Supercond Nov Magn

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A new Ba 2 CuO 4-y superconductor with critical temperature (T c) exceeding 70 K was discovered. The X-ray absorption measurement gives evidence that this cuprate resembles La 2 CuO 4 but is doped with a fairly large amount of holes, while in contrast to the so far known hole-doped high-T c cuprates, the new cuprate possesses a much shorter local apical oxygen distance as well as much expanded in-plane Cu-O bond, leading to unprecedented compressed local octahedron. In compressed local octahedron, the Cu3d3z 2-r 2 orbital level will be lifted above the Cu3dx 2-y 2 orbital level with more three-dimensional features, implying that pairing symmetry may carry admixtures from more than one gap, suggesting that Ba 2 CuO 4-y composed of alkaline earth copper oxides that are the essential elements to form cuprate superconductors may belong to a new branch of cuprate superconductors.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

The Unconventional Copper Oxide Superconductor with Conventional Constitution

Zhao

Cao

et al. 2019

J Supercond Nov Magn

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“…most relevant hopping and Coulomb interactions within this set of orbitals. More recently, the role of the Cu 3d multiplet structure on the hole doped ground state is also studied [42]. While this model explains certain experimental observations, there is still a huge debate on what is the minimum model to describe the low-energy physics of doped cuprates.…”

Section: Multireference Perturbation Theorymentioning

confidence: 99%

“…We note that the four configurations shown in Table III encompass almost 90% of the d 8 wavefunction (with CAS-2 active space) in CaCuO 2 . Thus, the use of a three-band Hubbard model [41,42] to investigate the role of doped holes in CuO 2 planes is a reasonable A more intuitive and visual understanding of the distribution of the additional hole can be obtained by plotting the difference of the d 8 and the d 9 ground state electron densities as shown in Fig. 3.…”

Section: Wavefunction Of the Electron-removal D 8 Ground Statementioning

confidence: 99%

Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO$_2$ with fully correlated quantum chemical methods

Katukuri¹,

Bogdanov²,

Alavi³

2022

Preprint

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The discovery of superconductivity in hole-doped infinite-layer NdNiO2 -a transition metal (TM) oxide that is both isostructural and isoelectronic to cuprate superconductors -has lead to renewed enthusiasm in the hope of understanding the origin of unconventional superconductivity. Here, we investigate the electron-removal states in infinite-layered Ni 1+ oxide, NdNiO2, which mimics hole-doping, with the state-of-the-art many-body multireference quantum chemistry methods. From the analysis of the many-body wavefunction we find that the hole-doped d 8 ground state of NdNiO2 is very different from the d 8 ground state in isostructural cuprate analog CaCuO2, although the parent d 9 ground states are for the most part identical. We show that the doped hole in NdNiO2 mainly localizes on the Ni 3d x 2 −y 2 orbital to form a closed-shell singlet, and this singlet configuration contributes to ∼40% of the wavefunction. In contrast, in CaCuO2 the Zhang-Rice singlet configurations contribute to ∼65% of the wavefunction. With the help of the quantum information concept of entanglement entropy, we quantify the different types of electronic correlations in the nickelate and cuprate compounds, and find that the dynamic radial-type correlations within the Ni d manifold are persistent in hole-doped NdNiO2. As a result, the d 8 multiplet effects are stronger and the additional hole foot-print is more three dimensional in NdNiO2. Our analysis shows that the most commonly used three-band Hubbard model employed to express the doped scenario in cuprates represents ∼90% of the d 8 wavefunction for CaCuO2, but such a model grossly approximates the d 8 wavefunction for NdNiO2 as it only stands for ∼60% of the wavefunction.

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“…For example, in the holedoped case, the spins giving rise to the spin-fluctuation interaction are located on the Cu sublattice, while the paired holes are moving on the O p x/y sublattice. This situation can produce a different physical picture than if the interaction and the pairs both originate from the same orbital on the same lattice [9][10][11][12][13] . And indeed, studies have observed two-particle behavior in a two sublattice system that is not observed in a one-lattice system 14 .…”

Section: Introductionmentioning

confidence: 99%

Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates

et al. 2021

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The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not explicitly consider the orbital degrees of freedom of the relevant CuO2 planes. Here, we use a dynamical cluster quantum Monte Carlo approximation to study the orbital structure of the pairing interaction in the three-band Hubbard model, which treats the orbital degrees of freedom explicitly. We find that the interaction predominately acts between neighboring copper orbitals, but with significant additional weight appearing on the surrounding bonding molecular oxygen orbitals. By explicitly comparing these results to those from the simpler single-band Hubbard model, our study provides strong support for the single-band framework for describing superconductivity in the cuprates.

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Relevance of Cu–3d multiplet structure in models of high- Tc cuprates

Cited by 26 publications

References 37 publications

The Unconventional Copper Oxide Superconductor with Conventional Constitution

The Unconventional Copper Oxide Superconductor with Conventional Constitution

Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO$_2$ with fully correlated quantum chemical methods

Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates

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