Correlations tune the electronic structure of pentalayer nickelates into the superconducting regime

Worm, Paul; Si, Liang; Kitatani, Motoharu; Arita, Ryotaro; Tomczak, Jan M.; Held, Karsten

doi:10.1103/physrevmaterials.6.l091801

Cited by 25 publications

(8 citation statements)

References 61 publications

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“…The electronic properties of infinite-layer nickelates are knowingly governed by the interplay between the on-site electron-electron interactions and MO degrees of freedom [5][6][7][8][9][10]. Similar to Fe-based superconductors, the one-electron Hamiltonian considered here to infinite-layer NdNiO 2 is…”

Section: Theory and Resultsmentioning

confidence: 99%

“…The search for superconductivity in infinite-layer nickelates [1,2] has introduced an important new family of unconventional superconductors with electrical resistivity ρ dc (T ) displaying clear deviations from the conventional T 2 dependence of Fermi liquid (FL) metals [3]. Extensive theoretical studies indicate that orbital degrees of freedom and electronic correlations are relevant in this material class [4][5][6][7][8][9][10]. An important question in this field is therefore whether orbital selectivity determines the electronic state that might host unconventional superconductivity [11].…”

Section: Introductionmentioning

confidence: 99%

“…The analogy between 112 nickelates and CaCuO 2 [14] is further underpinned by Cu 2+ and Ni 1+ having the same formal 3d 9 ionic configuration. However, key differences in the multiorbital (MO) nature of the low-energy electronic states [4][5][6][7][8][9][10] between cuprates and nickelates suggest more similarities to Fe-chalcogenide superconductors [15] rather than cuprates.…”

Section: Introductionmentioning

confidence: 99%

“…While the cuprates are commonly described by a threeband Emery-like model with strong pd hybridization [16], the generic microscopic many-particle description for the electronic line shapes of pure and hole-doped infinite-layer nickelates is still lacking. Here, based on extant experimental [17][18][19] and theoretical [4][5][6][7][8][9][10] studies we argue that, in contrast to cuprates, the NdNiO 2 system is a MO superconductor closely related to phase-separated K x Fe 2 Se 2 [20], exhibiting orbital-selective low-energy electronic excitations. This is partially motivated by the intrinsically metastable phase of infinite-layer nickelates, showing the presence of unreduced formsofNdNiO 3 perovskite structure [21] in different regions (see our discussion below), as in Fe-chalcogenide superconductors [20,22].…”

Section: Introductionmentioning

confidence: 99%

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Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films

Craco

Leoni

2023

Phys. Rev. Materials

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A plethora of fundamentally different electronic states can coexist in orbital-selective systems, including Mott-localized, pseudogapped, Fermi, and non-Fermi-liquid phases. Understanding their emergence as a result of electronic correlations remains a fundamental challenge in condensed matter theory. Superconductivity in infinite-layer nickelates is driven by a subtle balance between valence charge and crystal structures, two aspects that are strongly affected by synthetic protocols. Here, using density functional plus dynamical mean-field theory, we explore correlation and hole-doping-induced electronic reconstruction in the NdNiO 2 superconductor. Based on a direct comparison with extant RIXS data, we show that the electronic spectra of NdNiO 2 films can be understood as mixed valence due to static modulation of 3d 9 /3d 8 Mott/metal states. The coexistence of Mott-localized 3d 9 and partially restored Fermi-liquid 3d 8 low-energy excitations results in a two-fluid system exhibiting different coupling parameters, a novel scenario in infinite-layer nickelate superconductors. We expect that our present results are also applicable to access novel phases of matter in other quantum systems, in which structural domains can host different doping levels.

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Section: Theory and Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films

Craco

Leoni

2023

Phys. Rev. Materials

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“…It also highlights the importance of electronic structure calculations for understanding phenomena associated with superconductivity. In that regard, there is an established consensus that high critical temperature (T c ) reached in the oxide superconductors might be favored by strong correlation effects that have to be accounted for in electronic structure simulations [3][4][5][6][7][8][9] .…”

Section: Introductionmentioning

confidence: 99%

Origin of superconductivity in hole doped SrBiO3 bismuth oxide perovskite from parameter-free first-principles simulations

Varignon

2023

npj Comput Mater

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The recent discovery of nickel oxide superconductors have highlighted the importance of first-principles simulations for understanding the formation of the bound electrons at the core of superconductivity. Nevertheless, superconductivity in oxides is often ascribed to strong electronic correlation effects that density functional theory (DFT) cannot properly take into account, thereby disqualifying this technique. Being isostructural to nickel oxides, Sr1-xKxBiO3 superconductors form an ideal testbed for unveiling the lowest theory level needed to model complex superconductors and the underlying pairing mechanism yielding superconductivity. Here I show that parameter-free DFT simulations capture all the experimental features and related quantities of Sr1-xKxBiO3 superconductors, encompassing the prediction of an insulating to metal phase transition upon increasing the K doping content and of an electron-phonon coupling constant of 1.22 in sharp agreement with the experimental value of 1.3 ± 0.2. The proximity of a disproportionated phase is further demonstrated to be a prerequisite for superconductivity in bismuthates.

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Many-Body Trends of Reduced Ruddlesden-Popper Nickelates

LaBollita

2024

Springer Theses

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Correlations tune the electronic structure of pentalayer nickelates into the superconducting regime

Cited by 25 publications

References 61 publications

Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films

Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films

Origin of superconductivity in hole doped SrBiO3 bismuth oxide perovskite from parameter-free first-principles simulations

Many-Body Trends of Reduced Ruddlesden-Popper Nickelates

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