Trilayer multi-orbital models of $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$

Abstract

Recently, the discovery of superconductivity in Ruddlesden-Popper (RP) $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$ under pressure has further expanded the realm of nickelate-based superconductor family. In this paper, we performed a first-principle study of $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$ for both $P{2}_1/a$ phase at ambient pressure and $I4/mmm$ phase at high pressure, with $U$=0, 3.5\ eV. Our results confirmed the characteristic upward shift of Ni-$d_{z^2}$ bonding band under pressure. Moreover, our analysis of electronic spectrum and orbital occupancy unveil the dynamic mechanism of electronic reconstructions under pressure, embedded in a critical dual effect. Based on our results, we further proposed a trilayer two-orbital model by performing Wannier downfolding on Ni-$e_g$ orbitals. Our model reveals four Fermi surface sheets with $\alpha ,\beta ,{\beta }^{\prime },\gamma$ pockets, bearing resemblance to that of bilayer $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$. According to the model, our calculated spin susceptibility under random phase approximation shows that $d_{x^2-y^2}$ orbital is also important for the magnetic fluctuation in RP series. Finally, a high energy sixteen-orbital model with direct $dp,pp$ hoppings is proposed, which implies that $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$ also lies in charge-transfer picture within Zaanen-Sawatzky-Allen scheme. Our exposition of electronic reconstructions and multi-orbital models shed light on theoretical electronic correlation study and experimental exploration of lower pressure superconductor in RP series.

11 pages, 6 figures

References in corpus (38)

• Strong electronic correlations from Hund's coupling
• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• A superconducting praseodymium nickelate with infinite layer structure
• High-temperature superconductivity with zero-resistance and strange metal behavior in La${}_3$Ni${}_2$O${}_{7-\delta }$
• Bilayer two-orbital model of La${}_3$Ni${}_2$O${}_7$ under pressure
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Possible $S_{\pm }$-wave superconductivity in La${}_3$Ni${}_2$O${}_7$
• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Orbital-Dependent Electron Correlation in Double-Layer Nickelate La3Ni2O7
• 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
• Evidence for charge and spin order in single crystals of La${}_3$Ni${}_2$O${}_7$ and La${}_3$Ni${}_2$O${}_6$
• Electronic structure, dimer physics, orbital-selective behavior, and magnetic tendencies in the bilayer nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• Pressure-induced superconductivity in polycrystalline La3Ni2O7
• Signature of superconductivity in pressurized La${}_4$Ni${}_3$O${}_{10}$
• High-$T_c$ superconductivity by mobilizing local spin singlets and possible route to higher $T_c$ in pressurized La${}_3$Ni${}_2$O${}_7$
• Theoretical analysis on the possibility of superconductivity in a trilayer Ruddlesden-Popper nickelate La${}_4$Ni${}_3$O${}_{10}$ under pressure and its experimental examination: comparison with La${}_3$Ni${}_2$O${}_7$
• Charge density waves in infinite-layer NdNiO${}_2$ nickelates
• Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La${}_3$Ni${}_2$O${}_7$ under pressure
• 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
• Correlation Effects and Concomitant Two-Orbital $s_{\pm }$-Wave Superconductivity in La${}_3$Ni${}_2$O${}_7$ under High Pressure
• Charge and spin order dichotomy in NdNiO${}_2$ driven by SrTiO${}_3$ capping layer
• Effects of Pressure and Doping on Ruddlesden-Popper phases Lan+1NinO3n+1
• Two-band model for magnetism and superconductivity in nickelates
• Pressure Driven Fractionalization of Ionic Spins Results in Cupratelike High-$T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Structural transition, electric transport, and electronic structures in the compressed trilayer nickelate La4Ni3O10
• Theory of magnetic excitations in multilayer nickelate superconductor La${}_3$Ni${}_2$O${}_7$
• Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La${}_3$Ni${}_2$O${}_6$ under pressure: different role of $d_{3z^2-r^2}$ orbital compared with La${}_3$Ni${}_2$O${}_7$
• Non-Fermi Liquid and Hund Correlation in La${}_4$Ni${}_3$O${}_{10}$ under High Pressure
• Electronic structure and magnetic correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Magnetic penetration depth and $T_c$ in superconducting nickelates
• Effective model and electron correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$
• High-pressure crystal growth and investigation of the metal-to-metal transition of Ruddlesden-Popper trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$
• Electronic structure of higher-order Ruddlesden-Popper nickelates
• Epitaxial growth of Ruddlesden-Popper neodymium nickelates Nd${}_{n+1}$Ni${}_n$O${}_{3n+1}$ ($n$ = 1-5)
• Spin-wave dispersion in half-doped LaSrNiO
• Orbital polarization, charge transfer, and fluorescence in reduced valence nickelates

Cited by in corpus (30)

• Superconductivity in trilayer nickelate La4Ni3O10 under pressure
• Sensitive dependence of pairing symmetry on Ni-$e_g$ crystal field splitting in the nickelate superconductor La${}_3$Ni${}_2$O${}_7$
• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Signature of Superconductivity in Pressurized Trilayer-nickelate Pr${}_4$Ni${}_3$O${}_{10-\delta }$
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Origin of the density wave instability in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$ revealed by optical and ultrafast spectroscopy
• Modulation of the Octahedral Structure and Potential Superconductivity of La${}_3$Ni${}_2$O${}_7$ through Strain Engineering
• Bulk superconductivity in pressurized trilayer nickelate Pr4Ni3O10 single crystals
• Band Structure and Pairing Nature of La${}_3$Ni${}_2$O${}_7$ Thin Film at Ambient Pressure
• Interlayer Pairing Induced Partially Gapped Fermi Surface in Trilayer La${}_4$Ni${}_3$O${}_{10}$ Superconductors
• Decomposition of multilayer superconductivity with interlayer pairing
• Impact of Pressure and Apical Oxygen Vacancies on Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Electronic structures and multi-orbital models of La${}_3$Ni${}_2$O${}_7$ thin films at ambient pressure
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• Superconductivity in La${}_4$Ni${}_3$O${}_{10}$ Under Pressure
• $t$-$J$ model for strongly correlated two-orbital systems: Application to bilayer nickelate superconductors
• Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• Possible Liquid-Nitrogen-Temperature Superconductivity Driven by Perpendicular Electric Field in the Single-Bilayer Film of La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Orbital-Selective Quasiparticle Depletion across the Density Wave Transition in Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Distinct orbital contributions to electronic and magnetic structures in La${}_4$Ni${}_3$O${}_{10}$
• Pairing mechanism and superconductivity in pressurized La${}_5$Ni${}_3$O${}_{11}$
• Electronic layer decoupling driven by density-wave order in La${}_4$Ni${}_3$O${}_{10}$
• Unconventional Pressure Dependent Interorbital and Interlayer Doping in Superconducting Nickelates
• Multiorbital character of the density wave in trilayer nickelate superconductors
• Pairing mechanism and superconductivity in 1313 phase La${}_3$Ni${}_2$O${}_7$
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$
• Layer-Resolved Impurity States Reveal Competing Pairing Mechanisms in Trilayer Nickelate Superconductor La${}_4$Ni${}_3$O${}_{10}$
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$