September 26, 2024
The recent experiment shows the superconducting transition temperature in the Ruddlesden-Popper bilayer La$_3$Ni$_2$O$_{7}$ decreases monotonically with increasing pressure above 14 GPa. In order to unravel the underlying mechanism for this unusual dependence, we performed theoretical investigations by combining the density functional theory (DFT) and the unbiased functional renormalization group (FRG). Our DFT calculations show that the Fermi pockets are essentially unchanged with increasing pressure (above 14 GPa), but the bandwidth is enlarged, and particularly the interlayer hopping integral between the nickel $3d_{3z^2-r^2}$ orbitals is enhanced. From the DFT band structure, we construct the bilayer tight-binding model in terms of the nickel $3d_{3z^2-r^2}$ and $3d_{x^2-y^2}$ orbitals. On this basis, we investigate the superconductivity induced by correlation effects by FRG calculations. We find consistently $s_\pm$-wave pairing triggered by spin fluctuations, but the latter are weakened by pressure and lead to a decreasing transition temperature versus pressure, in qualitatively agreement with the experiment. We emphasize that the itinerancy of the $d$-orbitals is important and captured naturally in our FRG calculations, and we argue that the unusual pressure dependence would be unnatural, if not impossible, in the otherwise local-moment picture of the nickel $d$-orbitals. This sheds lights on the pertinent microscopic description of, and more importantly the mechanism of superconductivity in La$_3$Ni$_2$O$_{7}$.
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The discovery of superconductivity at 80 K under high pressure in La$_3$Ni$_2$O$_7$ presents the groundbreaking confirmation that high-$T_c$ superconductivity is a property of strongly correlated materials beyond cuprates. We use density functional theory (DFT) calculations of the band structure of La$_3$Ni$_2$O$_7$ under pressure to verify that the low-energy bands are composed almost exclusively of Ni 3$d_{x^2-y^2}$ and O 2$p$ orbitals. We deduce that the Ni 3$d_{z^2}$ orbi...
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The recent discovery of superconductivity in bilayer La$_3$Ni$_2$O$_7$ (327-LNO) under pressure stimulated much interest in layered nickelates. However, superconductivity was not found in another bilayer nickelate system, La$_3$Ni$_2$O$_6$ (326-LNO), even under pressure. Using density functional theory and the random phase approximation (RPA), we systematically investigate 326-LNO under pressure. The large crystal-field splitting between the $e_g$ orbitals caused by the missi...
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The recent observation of high-T$_c$ superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_7$ under pressure has garnered significant interests. While researches have predominantly focused on the role of electron-electron interactions in the superconducting mechanism, the impact of electron-phonon coupling (EPC) has remained elusive. In this work, we perform first-principles calculations to study the phonon spectrum and electron-phonon coupling within La$_3$Ni$_2$O$_7$ un...
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The newly discovered Ruddlesden-Popper bilayer La$_3$Ni$_2$O$_7$ reaches an remarkable superconducting transition temperature $T_c$ = 80 K under a pressure of above 14 GPa. Here we propose a minimal bilayer two-orbital model of the high-pressure phase of La$_3$Ni$_2$O$_7$. Our model is constructed with the Ni-3d$_{x^2-y^2}$, 3d$_{3z^2-r^2}$ orbitals by using Wannier downfolding of the density functional theory calculations, which captures the key ingredients of the material, ...
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High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory calculations, we propose an effective bi-layer model Hamiltonian including both $3d_{z^{2}}$ and $3d_{x^{2}-y^{2}}$ orbital electrons of the nickel cations. The main feature of the model is that the $3d_{z^{2}}$ electrons form inter-layer $\...
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It has been recently shown that under pressure trilayer Ruddlesden-Popper nickelate La$_4$Ni$_3$O$_{10}$ (LNO) becomes superconducting below a critical temperature $\sim$20 K, in addition to the infinite-layer and bilayer systems. Motivated by this observation, we explore the effects of electron correlations on its electronic structure and magnetic properties using the advanced DFT+dynamical mean-field theory approach. Our results for the normal-state electronic structure and...