Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph

Abstract

We employ a density-functional theory plus dynamical mean-field theory framework to investigate the correlated electronic structure of the alternating single-layer trilayer (1313) polymorph of La${}_3$Ni${}_2$O${}_7$ under pressure. At ambient pressure, the single-layer is in a Mott insulating regime and the low-energy physics is dominated by the trilayer block. Under pressure, the gap in the single-layer block closes due to orbital-selective physics, enabling charge transfer into the trilayer block. This change in effective doping of the trilayer block is likely linked to the higher T${}_c$ obtained in La${}_3$Ni${}_2$O${}_7$-1313 ($\sim$ 80 K) when compared to the nominal trilayer La${}_4$Ni${}_3$O${}_{10}$ ($\sim$ 30 K). We conclude that correlation-driven layer differentiation is crucial in the La${}_3$Ni${}_2$O${}_7$-1313 polymorph and that its low-energy physics aligns closely with the trilayer La${}_4$Ni${}_3$O${}_{10}$ compound (in spite of the apparent differences in nominal filling) rather than with the conventional bilayer La${}_3$Ni${}_2$O${}_7$.

12 pages, 8 figures

References in corpus (63)

• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• A superconducting praseodymium nickelate with infinite layer structure
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• TRIQS/CTHYB: A Continuous-Time Quantum Monte Carlo Hybridization Expansion Solver for Quantum Impurity Problems
• High-temperature superconductivity with zero-resistance and strange metal behavior in La${}_3$Ni${}_2$O${}_{7-\delta }$
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Bilayer two-orbital model of La${}_3$Ni${}_2$O${}_7$ under pressure
• Superconductivity in pressurized trilayer La${}_4$Ni${}_3$O${}_{10-\delta }$ single crystals
• Superconductivity in infinite-layer nickelate La${}_{1-x}$Ca${}_x$NiO${}_2$ thin films
• Possible $S_{\pm }$-wave superconductivity in La${}_3$Ni${}_2$O${}_7$
• The s${}^{\pm }$-Wave Pairing and the Destructive Role of Apical-Oxygen Deficiencies in La${}_3$Ni${}_2$O${}_7$ Under Pressure
• Possible high $T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$ under High Pressure through Manifestation of a Nearly-Half-Filled Bilayer Hubbard Model
• Electronic correlations and superconducting instability in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Interlayer Coupling Driven High-Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$ Under Pressure
• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Bilayer $t$-$J$-$J_{\perp }$ Model and Magnetically Mediated Pairing in the Pressurized Nickelate La${}_3$Ni${}_2$O${}_7$
• Effective bi-layer model Hamiltonian and density-matrix renormalization group study for the high-Tc superconductivity in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Electronic structure, dimer physics, orbital-selective behavior, and magnetic tendencies in the bilayer nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure
• Pressure-induced superconductivity in polycrystalline La3Ni2O7
• Structural phase transition, $s_{\pm }$-wave pairing and magnetic stripe order in the bilayered nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure
• Signature of superconductivity in pressurized La${}_4$Ni${}_3$O${}_{10}$
• Many-body Electronic Structure of NdNiO${}_2$ and CaCuO${}_2$
• High-$T_c$ superconductivity by mobilizing local spin singlets and possible route to higher $T_c$ in pressurized La${}_3$Ni${}_2$O${}_7$
• Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La${}_3$Ni${}_2$O${}_7$ under pressure
• Structure responsible for the superconducting state in La3Ni2O7 at high pressure and low temperature conditions
• Intertwined density waves in a metallic nickelate
• Charge Transfer and Zhang-Rice Singlet Bands in the Nickelate Superconductor $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$ under Pressure
• Polymorphism in Ruddlesden-Popper $L{a}_{3}N{i}_2{O}_7$: Discovery of a Hidden Phase with Distinctive Layer Stacking
• Correlation Effects and Concomitant Two-Orbital $s_{\pm }$-Wave Superconductivity in La${}_3$Ni${}_2$O${}_7$ under High Pressure
• Trends in electronic structures and $s_{\pm }$-wave pairing for the rare-earth series in bilayer nickelate superconductor $R_3$Ni${}_2$O${}_7$
• Electron correlations and superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure tuning
• Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions
• Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
• Unconventional crystal structure of the high-pressure superconductor La${}_3$Ni${}_2$O${}_7$
• Pressure Driven Fractionalization of Ionic Spins Results in Cupratelike High-$T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Impurity and vortex States in the bilayer high-temperature superconductor ${\mathrm{La}}_3{\mathrm{Ni}}_2{\mathrm{O}}_7$
• Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides
• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Long-Range Structural Order in a Hidden Phase of Ruddlesden-Popper Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• High oxygen pressure floating zone growth and crystal structure of the layered nickelates R${}_4$Ni${}_3$O${}_{10}$ (R=La, Pr)
• Epitaxial growth and electronic structure of Ruddlesden-Popper nickelates (${\mathrm{La}}_{n+1}{\mathrm{Ni}}_n{\mathrm{O}}_{3n+1},n=1-5$)
• Quenched pair breaking by interlayer correlations as a key to superconductivity in La${}_3$Ni${}_2$O${}_7$
• Hund electronic correlation in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Effective model and $s_{\pm }$-wave superconductivity in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$
• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Non-Fermi Liquid and Hund Correlation in La${}_4$Ni${}_3$O${}_{10}$ under High Pressure
• Electronic structure and magnetic tendencies of trilayer La${}_4$Ni${}_3$O${}_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
• Design and synthesis of three-dimensional hybrid Ruddlesden-Popper nickelate single crystals
• Correlations turn electronic structure of finite-layer nickelates upside down
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Electronic instability, layer selectivity and Fermi arcs in La${}_3$Ni${}_2$O${}_7$
• Electronic structure and magnetic correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Synthesis and electronic properties of Nd${}_{n+1}$Ni${}_n$O${}_{3n+1}$ Ruddlesden-Popper nickelate thin films
• Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La${}_3$Ni${}_2$O${}_7$
• Effective model and electron correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$
• On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
• Electronic structure of higher-order Ruddlesden-Popper nickelates
• Correlated electronic structure of a quintuple-layer nickelate
• Assessing the correlated electronic structure of lanthanum nickelates

Cited by in corpus (5)

• Superconductivity governed by Janus-faced fermiology in strained bilayer nickelates
• Universal electronic structure of multi-layered nickelates via oxygen-centered planar orbitals
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
• Pairing mechanism and superconductivity in 1313 phase La${}_3$Ni${}_2$O${}_7$
• Superconducting phase diagram of multi-layer square-planar nickelates