Electronic structure, dimer physics, orbital-selective behavior, and magnetic tendencies in the bilayer nickelate superconductor La3Ni2O7 under pressure

Physical review. B./Physical review. B, Journal Year: 2023, Volume and Issue: 108(18)

Published: Nov. 28, 2023

The recently discovered high-temperature superconductor La${}_{3}$Ni${}_{2}$O${}_{7\phantom{\rule{0.333em}{0ex}}}$ with ${T}_{c}$ ~ 80 K under pressure has revolutionized the field of correlated electrons. authors find here that an orbital-selective spin-singlet ``dimer'' linking two planes this bilayer via ${d}_{3{z}^{2}\ensuremath{-}{r}^{2}}$ orbital provides primary building block to study its electronic properties. Furthermore, in-plane robust interorbital hopping between ${e}_{g}$ states, competes more natural intraorbital hopping, leading a dominant spin stripe ($\ensuremath{\pi}$, 0) order, as well rich phase diagram.

Language: Английский

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Critical role of hydrogen for superconductivity in nickelates

Nature, Journal Year: 2023, Volume and Issue: 615(7950), P. 50 - 55

Published: March 1, 2023

Language: Английский

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Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2O7 under pressure

Physical review. B./Physical review. B, Journal Year: 2023, Volume and Issue: 108(12)

Published: Sept. 5, 2023

Using ab initio band structure and $\mathrm{DFT}+\mathrm{dynamical}$ mean-field theory methods we examine the effects of electron-electron interactions on normal state electronic structure, Fermi surface, magnetic correlations recently discovered double-layer perovskite superconductor ${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$ under pressure. Our results suggest formation a negative charge transfer mixed-valence with Ni valence close to $1.75+$. We find remarkable orbital-selective renormalization $3d$ bands, ${m}^{*}/m\ensuremath{\sim}3$ 2.3 for $3{z}^{2}\text{\ensuremath{-}}{r}^{2}$ ${x}^{2}\text{\ensuremath{-}}{y}^{2}$ orbitals, respectively, in agreement experimental estimates. $k$-dependent spectral functions surfaces show significant incoherence states, implying proximity states orbital-dependent localization. Based our analysis static susceptibility, propose possible spin (or bond) density wave stripe high-pressure ${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$.

Language: Английский

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Trends in electronic structures and s± -wave pairing for the rare-earth series in bilayer nickelate superconductor R3Ni2O7

Physical review. B./Physical review. B, Journal Year: 2023, Volume and Issue: 108(16)

Published: Oct. 23, 2023

The recent discovery of pressure-induced superconductivity in the bilayer ${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$ (LNO) has opened a new platform for study unconventional superconductors. In this publication, we investigate theoretically whole family 327-type nickelates ${R}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$ ($R$ = rare-earth elements) under pressure. From La to Lu, lattice constants and volume decrease, leading enhanced in-plane out-of-plane hoppings, resulting an effectively reduced electronic correlation $U/W$. Furthermore, Ni's ${t}_{2g}$ states shift away from ${e}_{g}$ states, while crystal-field splitting between ${d}_{3{z}^{2}\ensuremath{-}{r}^{2}}$ ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ is almost unchanged. addition, six candidates were found become stable $Fmmm$ phase, with increasing values critical pressure as atomic number increases. Similar case LNO, ${s}_{\ifmmode\pm\else\textpm\fi{}}$-wave pairing tendency dominates all candidates, due nesting $\mathbf{\text{M}}=(\ensuremath{\pi},\ensuremath{\pi})$ $\mathbf{\text{X}}=(\ensuremath{\pi},0)$ $\mathbf{\text{Y}}=(0,\ensuremath{\pi})$ points Brillouin zone. Then, ${T}_{c}$ expected decrease radius (RE) ions decreases. Our results suggest that LNO already ``optimal'' candidate, Ce close competitor, among RE nickelates, increase growing on special substrates larger spacings.

Language: Английский

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Structural phase transition, s±-wave pairing, and magnetic stripe order in bilayered superconductor La3Ni2O7 under pressure

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: March 19, 2024

Motivated by the recently discovered high-T

Language: Английский

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Structural transitions, octahedral rotations, and electronic properties of A3Ni2O7 rare-earth nickelates under high pressure

npj Quantum Materials, Journal Year: 2024, Volume and Issue: 9(1)

Published: April 26, 2024

Abstract Motivated by the recent observation of superconductivity with T c ~ 80 K in pressurized La 3 Ni 2 O 7 1 , we explore structural and electronic properties A bilayer nickelates ( = La-Lu, Y, Sc) as a function pressure (0–150 GPa) from first principles including Coulomb repulsion term. At 20 GPa, observe an orthorhombic-to-tetragonal transition at variance x-ray diffraction data, which points to so-far unresolved complexities onset superconductivity, e.g., charge doping variations oxygen stoichiometry. We compile phase diagram that establishes chemical external distinct counteracting control parameters. find unexpected correlations between in-plane Ni-O-Ni bond angles for . Moreover, two phases significant + octahedral rotations disproportionations are uncovered Nd-Lu, Sc exhibit pressure-driven reconstruction e g manifold. By disentangling involvement basal versus apical states Fermi surface, identify Tb interesting candidate ambient pressure. These results suggest profound tunability this novel materials class key fundamental understanding mechanism.

Language: Английский

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Absence of 3a0 charge density wave order in the infinite-layer nickelate NdNiO2

Nature Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 26, 2024

Abstract A hallmark of many unconventional superconductors is the presence many-body interactions that give rise to broken-symmetry states intertwined with superconductivity. Recent resonant soft X-ray scattering experiments report commensurate 3 a 0 charge density wave order in infinite-layer nickelates, which has important implications regarding universal interplay between and superconductivity both cuprates nickelates. Here we present spectroscopy measurements on series NdNiO 2+ x samples, reveal signatures are absent fully reduced, single-phase 2 . The superlattice peak instead originates from partially reduced impurity phase where excess apical oxygens form ordered rows three-unit-cell periodicity. absence any observable highlights crucial difference diagrams cuprate nickelate superconductors.

Language: Английский

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Pressure-enhanced spin-density-wave transition in double-layer nickelate La3Ni2O7−δ

Science Bulletin, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 1, 2025

Language: Английский

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Electronic structure of superconducting infinite-layer lanthanum nickelates

Science Advances, Journal Year: 2025, Volume and Issue: 11(4)

Published: Jan. 22, 2025

Revealing the momentum-resolved electronic structure of infinite-layer nickelates is essential for understanding this class unconventional superconductors but has been hindered by formidable challenges in improving sample quality. In work, we report angle-resolved photoemission spectroscopy superconducting La 0.8 Sr 0.2 NiO 2 films prepared molecular beam epitaxy and situ atomic-hydrogen reduction. The measured Fermi topology closely matches theoretical calculations, showing a large Ni d x 2 − y –derived sheet that evolves from hole-like to electron-like along k z three-dimensional (3D) electron pocket centered at Brillouin zone corner. bands show mass enhancement ( m */ DFT ) 3, while 3D band shows negligible renormalization. Moreover, states also display dispersion anomaly higher binding energy, reminiscent waterfall feature kinks observed cuprates.

Language: Английский

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Superconducting Nd _{1− x} Eu _x NiO ₂ thin films using in situ synthesis

Science Advances, Journal Year: 2023, Volume and Issue: 9(27)

Published: July 5, 2023

We report on superconductivity in Nd 1− x Eu NiO 2 using as a 4f dopant of the parent NdNiO infinite-layer compound. use an all–in situ molecular beam epitaxy reduction process to achieve superconducting phase, providing alternate method ex CaH induce nickelates. The samples exhibit step-terrace structure their surfaces, have T c onset 21 K at = 0.25, and large upper critical field that may be related doping.

Language: Английский

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