Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure

Abstract

Motivated by the recent observation of superconductivity with $T_c\sim 80$ K in pressurized La3Ni2O7 [Nature 621, 493 (2023)], we explore the structural and electronic properties in A3Ni2O7 bilayer nickelates (A=La-Lu, Y, Sc) as a function of hydrostatic pressure (0-150 GPa) from first principles including a Coulomb repulsion term. At $\sim 20$ GPa, we observe an orthorhombic-to-tetragonal transition in La${}_3$Ni${}_2$O${}_7$ at variance with recent x-ray diffraction data, which points to so-far unresolved complexities at the onset of superconductivity, e.g., charge doping by variations in the oxygen stoichiometry. We compile a structural phase diagram with particular emphasis on the $b/a$ ratio, octahedral anisotropy, and octahedral rotations. Intriguingly, chemical and external pressure emerge as two distinct and counteracting control parameters. We find unexpected correlations between $T_c$ and the in-plane Ni-O-Ni bond angles for La${}_3$Ni${}_2$O${}_7$. Moreover, two novel structural phases with significant $c^{+}$ octahedral rotations and in-plane bond disproportionations are uncovered for A=Nd-Lu, Y, Sc that exhibit a surprising pressure-driven electronic reconstruction in the Ni $e_g$ manifold. By disentangling the involvement of basal versus apical oxygen states at the Fermi surface, we identify Tb${}_3$Ni${}_2$O${}_7$ as an interesting candidate for superconductivity at ambient pressure. These results suggest a profound tunability of the structural and electronic phases in this novel materials class and are key for a fundamental understanding of the superconductivity mechanism.

13 pages, 7 figures

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Cited by in corpus (44)

• Structure responsible for the superconducting state in La3Ni2O7 at high pressure and low temperature conditions
• High-T${}_C$ superconductivity in $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$ based on the bilayer two-orbital t-J model
• Quenched pair breaking by interlayer correlations as a key to superconductivity in La${}_3$Ni${}_2$O${}_7$
• Sensitive dependence of pairing symmetry on Ni-$e_g$ crystal field splitting in the nickelate superconductor La${}_3$Ni${}_2$O${}_7$
• Trilayer multi-orbital models of $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$
• Orbital-selective Superconductivity in the Pressurized Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$: An Infinite Projected Entangled-Pair State Study
• Theory of Pressure Dependence of Superconductivity in Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• Absence of phonon-mediated superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure
• Effect of Rare-earth Element Substitution in Superconducting R${}_3$Ni${}_2$O${}_7$ Under Pressure
• Signature of Superconductivity in Pressurized Trilayer-nickelate Pr${}_4$Ni${}_3$O${}_{10-\delta }$
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• Pair correlations of the hybridized orbitals in a ladder model for the bilayer nickelate La${}_3$Ni${}_2$O${}_7$
• Superconductivity in the Bilayer Two-orbital Hubbard Model
• Cooperation between electron-phonon coupling and electronic interaction in bilayer nickelates La${}_3$Ni${}_2$O${}_7$
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La${}_3$Ni${}_2$O${}_7$
• Electronic properties of nickelate superconductor R3Ni2O7 with oxygen vacancies
• Modulation of the Octahedral Structure and Potential Superconductivity of La${}_3$Ni${}_2$O${}_7$ through Strain Engineering
• Magnetic phase diagram of a two-orbital model for bilayer nickelates varying doping
• Band Structure and Pairing Nature of La${}_3$Ni${}_2$O${}_7$ Thin Film at Ambient Pressure
• Hund's Rule, Interorbital Hybridization, and High-$T_c$ Superconductivity in the Bilayer Nickelate
• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
• Superconducting gap structure and bosonic mode in La2PrNi2O7 thin films at ambient pressure
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• First-principles study on Pr-doped Bilayer Nickelate La3Ni2O7
• Strong-coupling study of the pairing mechanism in pressurized La${}_3$Ni${}_2$O${}_7$
• $t$-$J$ model for strongly correlated two-orbital systems: Application to bilayer nickelate superconductors
• Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr${}_3$Ni${}_2$O${}_5$Cl${}_2$ and analysis of possible unconventional superconductivity
• Magnetic Correlations and Pairing Tendencies of the Hybrid Stacking Nickelate Superlattice La${}_7$Ni${}_5$O${}_{17}$ (La${}_3$Ni${}_2$O${}_7$/La${}_4$Ni${}_3$O${}_{10}$) under Pressure
• Superconductivity governed by Janus-faced fermiology in strained bilayer nickelates
• Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• Strain-Engineered Electronic Structure and Superconductivity in La${}_3$Ni${}_2$O${}_7$ Thin Films
• Electronic Structure, Magnetic and Pairing Tendencies of Alternating Single-layer Bilayer Stacking Nickelate La${}_5$Ni${}_3$O${}_{11}$ Under Pressure
• Unveiling the multiband metallic nature of the normal state in nickelate La3Ni2O7
• Charge distribution and magnetism in bilayer La${}_3$Ni${}_2$O${}_7$: a hybrid functional study
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• Pairing mechanism and superconductivity in pressurized La${}_5$Ni${}_3$O${}_{11}$
• Expanding the trilayer Ruddlesden-Popper nickelate family: Synthesis and characterization of Sm${}_4$Ni${}_3$O${}_{10-\delta }$ single crystals
• The $s\pm$ pairing symmetry in the pressured La${}_3$Ni${}_2$O${}_7$ from electron-phonon coupling
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$