Electronic structure and magnetic tendencies of trilayer La${}_4$Ni${}_3$O${}_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation

Abstract

Motivated by the recent observation of superconductivity in the pressurized trilayer La${}_4$Ni${}_3$O${}_{10}$ Ruddlesden-Popper (RP) nickelate, we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure from first-principles calculations. We find that in both the bilayer and trilayer nickelates, an orthorhombic(monoclinic)-to-tetragonal transition under pressure takes place concomitantly with the onset of superconductivity. The electronic structure of La${}_4$Ni${}_3$O${}_{10}$ can be understood using a molecular trimer basis wherein $n$ molecular subbands arise as the $d_{z^2}$ orbitals hybridize strongly along the $c$-axis within the trilayer. The magnetic tendencies indicate that the ground state at ambient pressure is formed by nonmagnetic inner planes and stripe-ordered outer planes that are antiferromagnetically coupled along the $c$ axis, resulting in an unusual $\uparrow$, 0, $\downarrow$ stacking that is consistent with the spin density wave model suggested by neutron diffraction. Such a state is destabilized by the pressures wherein superconductivity arises. Despite the presence of $d_{z^2}$ states at the Fermi level, the $d_{x^2-y^2}$ orbitals also play a key role in the electronic structure of La${}_4$Ni${}_3$O${}_{10}$. This active role of the $d_{x^2-y^2}$ states in the low-energy physics of the trilayer RP nickelate, together with the distinct electronic behavior of inner and outer planes, resembles the physics of multilayer cuprates.

11 pages, 8 figures

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Cited by in corpus (28)

• Superconductivity in pressurized trilayer La${}_4$Ni${}_3$O${}_{10-\delta }$ single crystals
• Effective model and $s_{\pm }$-wave superconductivity in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$
• Ultrafast Dynamics of Bilayer and Trilayer Nickelate Superconductors
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Assessing the formation of spin and charge stripes in La${}_3$Ni${}_2$O${}_7$ from first-principles
• Bulk superconductivity in pressurized trilayer nickelate Pr4Ni3O10 single crystals
• Electronic structure of Ruddlesden-Popper nickelates: strain to mimic the effects pressure
• Interlayer Pairing Induced Partially Gapped Fermi Surface in Trilayer La${}_4$Ni${}_3$O${}_{10}$ Superconductors
• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
• Impact of Pressure and Apical Oxygen Vacancies on Superconductivity in La${}_3$Ni${}_2$O${}_7$
• 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 in La${}_4$Ni${}_3$O${}_{10}$ Under Pressure
• $t$-$J$ 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
• 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
• Superconductivity governed by Janus-faced fermiology in strained bilayer nickelates
• 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${}_7$
• Compressive Strain Turns $s^{\pm }$ into $d$-Wave Pairing in One-unit-cell La${}_3$Ni${}_2$O${}_7$ Thin Film Via Substrate-Induced Hole Doping
• Electronic layer decoupling driven by density-wave order in La${}_4$Ni${}_3$O${}_{10}$
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
• Multiorbital character of the density wave in trilayer nickelate superconductors
• Unconventional Pressure Dependent Interorbital and Interlayer Doping in Superconducting Nickelates
• 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${}_7$
• Intertwined Charge and Spin Density Waves in Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$ Revealed by ${}^{139}$La NQR
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$