February 7, 2024
Motivated by the recently reported signatures of superconductivity in trilayer La$_4$Ni$_3$O$_{10}$ under pressure, we comprehensively study this system using {\it ab initio} and random-phase approximation techniques. Without electronic interactions, the Ni $d_{3z^2-r^2}$ orbitals show a bonding-antibonding and nonbonding splitting behavior via the O $p_z$ orbitals inducing a ``trimer'' lattice in La$_4$Ni$_3$O$_{10}$, analogous to the dimers of La$_3$Ni$_2$O$_{7}$. The Fermi surface consists of three electron sheets with mixed $e_g$ orbitals, and a hole and an electron pocket made up of the $d_{3z^2-r^2}$ orbital, suggesting a Ni two-orbital minimum model. In addition, we find that superconducting pairing is induced in the $s^{\pm}$-wave channel due to partial nesting between the {\bf M}=$(\pi, \pi)$ centered pockets and portions of the Fermi surface centered at the {\bf $\Gamma$}=$(0, 0)$ point. With changing electronic density $n$, the $s^\pm$ instability remains leading and its pairing strength shows a dome-like behavior with a maximum around $n = 4.2$ ($\sim 6.7\%$ electron doping). The superconducting instability disappears at the same electronic density as that in the new 1313 stacking La$_3$Ni$_2$O$_7$, correlated with the vanishing of the hole pocket that arises from the trilayer sublattice, suggesting that the high-$T_c$ superconductivity of La$_3$Ni$_2$O$_7$ may $not$ originate from a trilayer- and single-layer structure. Furthermore, we predict an interesting spin-density-wave state in La$_4$Ni$_3$O$_{10}$ with an in-plane ($\pi$, $\pi$) order and antiferromagnetic coupling between the top and bottom Ni layers, while the middle layer has spin zero.
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February 8, 2024
The recent discovery of bulk superconductivity in trilayer nickelate La$_4$Ni$_3$O$_{10}$ with the critical temperature $T_c$ near $30$K under high pressure is attracting a new wave of research interest, after the breakthrough of bilayer La$_3$Ni$_2$O$_7$ with $T_c$ near $80$K. The similarities and differences of electronic structure and superconducting mechanism in these two systems are urgent theoretical issues. In this Letter, we study the electronic band structure and con...
February 9, 2024
Recently, signature of superconductivity (SC) in the trilayer compound La$_{4}$Ni$_3$O$_{10}$ has ignited significant interest. In this study, we propose a trilayer $E_g$ orbital $t$-$J_{\parallel}$-$J_{\perp}$ model to gain insights into the superconducting behavior in this material. In the strong coupling limit, each layer is described by a $t$-$J_{\parallel}$ model with intra-layer exchange $J_{\parallel}$, while electrons can hop between layers and interact through inter-...
February 12, 2024
Recently, evidence of superconductivity (SC) has been reported in pressurized La$_4$Ni$_3$O$_{10}$. Here we study the possible pairing mechanism and pairing symmetry in this material. Through fitting the density-functional-theory band structure, we provide a six-orbital tight-binding model. In comparison with the band structure of La$_3$Ni$_2$O$_7$, the additional non-bonding $d_{z^2}$ band is importance to the pairing mechanism here. When the multi-orbital Hubbard interactio...
April 25, 2024
Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La$_3$Ni$_2$O$_7$, we comprehensively study this system using {\it ab initio} and random-phase approximation techniques. Our analysis unveils similarities between this novel La$_3$Ni$_2$O$_7$ structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the $e_g$ orbitals. However, different ...
June 5, 2023
Motivated by the recently reported high-temperature superconductivity in the bilayer La$_3$Ni$_2$O$_7$ (LNO) under pressure, here we comprehensively study this system using {\it ab initio} techniques. The Ni $3d$ orbitals have a large bandwidth at ambient pressure, increasing by $\sim 22\%$ at 29.5 Gpa. Without electronic interactions, the Ni $d_{3z^2-r^2}$ orbitals form a bonding-antibonding molecular orbital state via the O $p_z$ inducing a ``dimer'' lattice in the LNO bila...
February 4, 2024
Recently, signatures of superconductivity with critical temperature from 20 to 30 K have been reported in pressured trilayer nickelate La$_4$Ni$_3$O$_{10}$ through a pressure-induced structure transition. Here we explore the evolution of electronic structures and electronic correlations in different phases of La$_4$Ni$_3$O$_{10}$ under corresponding pressure regions, by using density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Similar to bilayer ...
August 14, 2024
Motivated by the recent rapid progress in high-$T_c$ nickelate superconductors, we comprehensively study the physical properties of the alternating bilayer trilayer stacking nickelate La$_7$Ni$_5$O$_{17}$. The high-symmetry phase of this material, without the tilting of oxygen octahedra, is not stable at ambient conditions but becomes stable under high pressure, where a small hole pocket $\gamma_0$, composed of the $d_{3z^2-r^2}$ states in the trilayer sublattice, appears. Th...
February 7, 2024
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...
July 19, 2023
Recently, the bilayer perovskite nickelate La$_3$Ni$_2$O$_7$ has been reported to show evidence of high-temperature superconductivity (SC) under a moderate pressure of about 14 GPa. To investigate the superconducting mechanism, pairing symmetry, and the role of apical-oxygen deficiencies in this material, we perform a random-phase-approximation based study on a bilayer model consisting of the $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals of Ni atoms in both the pristine crystal a...
February 11, 2024
Recently, the discovery of superconductivity in Ruddlesden-Popper (RP) $\mathrm{La_4Ni_3O_{10}}$ under pressure has further expanded the realm of nickelate-based superconductor family. In this paper, we performed a first-principle study of $\mathrm{La_4Ni_3O_{10}}$ for both $P2_1/a$ 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 ...