Motivated by the recent realization of the infinite-layer nickelate superconductivity (SC), we quantitatively investigate a two-orbital $d$-$s$ model by dynamic cluster quantum Monte Carlo calculations. Focusing on the impact of inter-orbital hybridization on the superconducting properties, our simulations indicate that the $d$-$s$ hybridization strength has a decisive role in the suppression of the $d$-wave pairing in the doping regime relevant to infinite-layer nickelates. Although we confirm on the single-orbital description at weak hybridization, at relatively large hybridization, there exists a constructive effect of the non-negligibly finite $s$ orbital occupancy on inhibiting the suppression of the superconductivity. More strikingly, there exists a possible SC enhancement at large enough Hubbard interaction via large $d$-$s$ hybridization. We further provide some insights on the relevance of $d$-$s$ model to infinite-layer nickelates.
The interaction Hamiltonian for a system of polarons a la Feynman in the presence of long range Coulomb interaction is derived and the dielectric function is computed in mean field. For large enough concentration a liquid of such particles becomes unstable. The onset of the instability is signaled by the softening of a collective optical mode in which all electrons oscillate in phase in their respective self-trapping potential. We associate the instability with a metallization of the system. Optical experiments in slightly doped cuprates and doped nickelates are analyzed within this theory. We…
Neutron and X-ray scattering studies have provided strong evidence for coupled spatial modulations of charge and spin densities in layered nickelates and cuprates. The accumulated results for La(2-x)Sr(x)NiO(4+d) are consistent with the strongly-modulated topological-stripe concept. Clues from Nd-doped La(2-x)Sr(x)CuO(4) suggest similar behavior for the cuprates. The experimental results are summarized, and features that conflict with an interpretation based on a Fermi-surface instability are emphasized. A rationalization for the differences in transport properties between the cuprates and nic…
We use first-principles calculations to find that in infinite-layer nickelates $R$NiO$_2$, the widely studied tetragonal $P4/mmm$ structure is only dynamically stable for early lanthanide elements $R$ = La-Sm. For late lanthanide elements $R$ = Eu-Lu, an imaginary phonon frequency appears at $A=(π,π,π)$ point. For those infinite-layer nickelates, condensation of this phonon mode into the $P4/mmm$ structure leads to a more energetically favorable $I4/mcm$ structure that is characterized by an out-of-phase rotation of "NiO$_4$ square". Special attention is given to two borderline cases: PmNiO$_2…
Bulk magnetic order in two dimensional La4Ni3O8 nickelate with Ni1+/Ni2+ (d9/d8), isoelectronic with superconducting cuprates is demonstrated experimentally and theoretically. Magnetization, specific heat and 139La NMR evidence a transition at 105 K to an antiferromagnetic state. Theoretical calculations by DFT relate the transition to a nesting instability of the Fermi surface with ordering wave-vector Q = [1/3, 1/3, 0].
The interplay between superconductivity and charge density waves (CDWs) under hole doping in cuprates is one of the central phenomena in condensed matter physics. Recently, CDWs are also observed in CaCuO$_2$-analogous nickelates RNiO$_2$ (R = La, Nd) but exhibit fundamentally different hole-doping-dependent behaviors compared to that in cuprates, raising a challenging question on its origin. In this article, we propose that electronic instability (EI) and moment-dependent electron-phonon coupling (MEPC), mainly contributed by Ni 3dx2-y2 and R 5dz2, respectively, may be the possible reasons fo…
The discovery of superconductivity in infinite-layer nickelates has added a new family of materials to the fascinating growing class of unconventional superconductors. By incorporating the strongly correlated multi-orbital nature of the low-energy electronic degrees of freedom, we compute the leading superconducting instability from magnetic fluctuations relevant for infinite-layer nickelates. Specifically, by properly including the doping dependence of the Ni $d_{x^2-y^2}$ and $d_{z^2}$ orbitals as well as the self-doping band, we uncover a transition from $d$-wave pairing symmetry to nodal $…
Using \emph{ab initio} band structure methods and DFT+dynamical mean-field theory approach we explore the possible formation of spin and charge stripes in the Ni-O plane of hole-doped infinite-layer nickelates, $R$NiO$_2$. Our results reveal a remarkable instability of the $C$-type $(110)$ spin state with undistorted lattice towards the formation of the spin-density, charge- and bond-disproportionation stripe phases accompanied by in-plane``breathing''-like distortions of the crystal structure. Our work gives a comprehensive picture of competing charge and spin stripe states, with possible fru…
The discovery of superconductivity in Sr-doped NdNiO$_{2}$ is a crucial breakthrough in the long pursuit for nickel oxide materials with electronic and magnetic properties similar to those of the cuprates. NdNiO$_2$ is the infinite-layer member of a family of square-planar nickelates with general chemical formula R$_{n+1}$Ni$_n$O$_{2n+2}$ (R = La, Pr, Nd, $n= 2, 3, ... \infty$). In this letter, we investigate superconductivity in the trilayer member of this series (R$_4$Ni$_3$O$_8$) using a combination of first-principles and $t-J$ model calculations. R$_4$Ni$_3$O$_8$ compounds resemble cuprat…
Nonthermal melting and density wave instability coupled to the lattice in La$_4$Ni$_3$O$_{10}$
Central South University（中南大学）；Fudan University（复旦大学）；Shanghai Research Center for Quantum Sciences（上海量子科学研究中心）；Hefei National Laboratory（合肥国家实验室）；New Cornerstone Science Laboratory（新基石科学研究院）；Institute of Theoretical Physics, Chinese Academy of Sciences（中国科学院理论物理研究所）
Geometric effects in the infinite-layer nickelates $R$NiO$_2$ associated with the relative size of the $R$-site atom are investigated via first-principles calculations. We consider, in particular, the prospective YNiO$_2$ material to illustrate the impact of these effects. Compared to LaNiO$_2$, we find that the La $\to$ Y substitution is equivalent to a pressure of 19 GPa and that the presence of topotactic hydrogen can be precluded. However, the electronic structure of YNiO$_2$ departs from the cuprate-like picture due to an increase in both self-doping effect and $e_g$ hybridization. Furthe…
Motivated by the recent observation of superconductivity in strontium doped NdNiO$_2$, we study the superconducting instabilities in this system from various vantage points. Starting with first-principles calculations, we construct two distinct tight-binding models, a simpler single-orbital as well as a three-orbital model, both of which capture the key low energy degrees of freedom to varying degree of accuracy. We study superconductivity in both models using the random phase approximation (RPA). We then analyze the problem at stronger coupling, and study the dominant pairing instability in t…
Structural symmetry effects on the competition of density waves and superconductivity in bilayer nickelates
Ruhr-Universität Bochum（波鸿鲁尔大学）；Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所（北京凝聚态物理国家研究中心））；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）
Electronic structure and magnetic correlations in the epitaxially strained bilayer nickelate La$_3$Ni$_2$O$_{7}$
M. N. Mikheev Institute of Metal Physics, Russian Academy of Sciences（俄罗斯科学院 M.N. 米凯耶夫金属物理研究所）；Institute of Physics and Technology, Ural Federal University（乌拉尔联邦大学物理与技术学院）
Doping dependence of local moments in infinite layer nickelates
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory（斯坦福材料与能源科学研究所，SLAC国家加速器实验室）；Stanford University（斯坦福大学）；PSI Center for Neutron and Muon Sciences（瑞士保罗谢勒研究所中子与μ子科学中心）；Northwestern University（西北大学）；Laboratoire de Physique des Solides, Université Paris-Saclay, CNRS UMR 8502（巴黎萨克雷大学固体物理实验室，CNRS UMR 8502）；Department of Applied Physics, Stanford University（斯坦福大学应用物理系）
Ni-O hybridization as a stabilizer for $s^{\pm}$ superconductivity in La$_3$Ni$_2$O$_7$: a DFT+RPA study
Universidade de São Paulo（圣保罗大学）；Ruhr-Universität Bochum（波鸿鲁尔大学）；Tulane University（杜兰大学）；Ilum School of Science, Brazilian Center for Research in Energy and Materials (CNPEM)（巴西能源与材料研究中心（CNPEM）伊卢科学学院）；Universidade Federal de Uberlândia（乌贝兰迪亚联邦大学）
