Charge Density Wave Ordering in NdNiO${}_2$: Effects of Multiorbital Nonlocal Correlations

Abstract

In this work, we investigate collective electronic fluctuations and, in particular, the possibility of the charge density wave ordering in an infinite-layer NdNiO${}_2$. We perform advanced many-body calculations for the ab-initio three-orbital model by taking into account local correlation effects, non-local charge and magnetic fluctuations, and the electron-phonon coupling. We find that in the considered material, electronic correlations are strongly orbital- and momentum-dependent. Notably, the charge density wave and magnetic instabilities originate from distinct orbitals. In particular, we show that the correlation effects lead to the momentum-dependent hybridization between different orbitals, resulting in the splitting and shifting of the flat part of the Ni-$d_{z^2}$ band. This strong renormalization of the electronic spectral function drives the charge density wave instability that is related to the intraband Ni-$d_{z^2}$ correlations. Instead, the magnetic instability stems from the Ni-$d_{x^2-y^2}$ orbital, which remains half-filled through the redistribution of the electronic density between different bands even upon hole doping. Consequently, the strength of the magnetic fluctuations remains nearly unchanged for the considered doping levels. We argue that this renormalization is not inherent to the stoichiometric case but can be induced by hole doping.

References in corpus (74)

• Continuous-time Monte Carlo methods for quantum impurity models
• A continuous-time solver for quantum impurity models
• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• Functional renormalization group approach to correlated fermion systems
• Continuous Time Quantum Monte Carlo method for fermions
• Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory
• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• Phase diagram and superconducting dome of infinite-layer $\mathrm{N}{\mathrm{d}}_{1-\mathrm{x}}\mathrm{S}{\mathrm{r}}_{\mathrm{x}}\mathrm{Ni}{\mathrm{O}}_2$ thin films
• A superconducting praseodymium nickelate with infinite layer structure
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Superconductivity in infinite-layer nickelate La${}_{1-x}$Ca${}_x$NiO${}_2$ thin films
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Doping evolution of the Mott-Hubbard landscape in infinite-layer nickelates
• Efficient DMFT-simulation of the Holstein-Hubbard Model
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
• Mott physics and spin fluctuations: a unified framework
• Dual fermion approach to the two-dimensional Hubbard model: Antiferromagnetic fluctuations and Fermi arcs
• Dual boson approach to collective excitations in correlated fermionic systems
• A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates
• Double Counting in LDA+DMFT - The Example of NiO
• Charge density waves in infinite-layer NdNiO${}_2$ nickelates
• Efficient perturbation theory for quantum lattice models
• Charge and spin order dichotomy in NdNiO${}_2$ driven by SrTiO${}_3$ capping layer
• Electron-phonon Interaction close to a Mott transition
• Beyond extended dynamical mean-field theory: Dual boson approach to the two-dimensional extended Hubbard model
• Dynamical Screening in Correlated Electron Materials
• Intrinsic magnetism in superconducting infinite-layer nickelates
• Orbital Selective Superconductivity in a Two-band Model of Infinite-Layer Nickelates
• Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO${}_2$ upon hole-doping
• Effects of the Van Hove singularities on magnetism and superconductivity in the t-t' Hubbard model: a parquet approach
• Ab initio dynamical vertex approximation
• Mott physics and spin fluctuations: a functional viewpoint
• Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
• Consistent partial bosonization of the extended Hubbard model
• Charge ordering and correlation effects in the extended Hubbard model
• Optical properties of the infinite-layer La${}_{1-x}$Sr${}_x$NiO${}_2$ and hidden Hund's physics
• Superconducting Instabilities in Strongly-Correlated Infinite-Layer Nickelates
• Self-consistent Dual Boson approach to single-particle and collective excitations in correlated systems
• NMR Evidence of Antiferromagnetic Spin Fluctuations in Nd${}_{0.85}$Sr${}_{0.15}$NiO${}_2$
• The Fierz convergence criterion: a controlled approach to strongly-interacting systems with small embedded clusters
• Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe
• Competing phases in the extended U-V-J Hubbard model near the van Hove fillings: 2-patch approach
• Competing phases in the extended U-V-J Hubbard model near the van Hove fillings
• Electronic structure of superconducting nickelates probed by resonant photoemission spectroscopy
• Doping-dependent character and possible magnetic ordering of NdNiO${}_2$
• Effective Heisenberg model and exchange interaction for strongly correlated systems
• Collective Modes in Excitonic Magnets: Dynamical Mean-Field Study
• From local to non-local correlations: the Dual Boson perspective
• Dual Boson Diagrammatic Monte Carlo Approach Applied to the Extended Hubbard Model
• TRILEX and $GW$+EDMFT approach to $d$-wave superconductivity in the Hubbard model
• Self-consistent ladder D$\Gamma$A approach
• Charge distribution across capped and uncapped infinite-layer neodymium nickelate thin films
• Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
• Superconductivity and Antiferromagnetism in NdNiO${}_2$ and CaCuO${}_2$: A Cluster DMFT Study
• Sparse sampling and tensor network representation of two-particle Green's functions
• Rotational symmetry breaking in superconducting nickelate Nd0.8Sr0.2NiO2 films
• Dual Boson approach with instantaneous interaction
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• The dynamical vertex approximation for many-electron systems with spontaneously broken SU(2)-symmetry
• Towards ab initio calculations with the dynamical vertex approximation
• An electronic origin of charge order in infinite-layer nickelates
• Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO${}_2$
• Screening in a two-band model for superconducting infinite-layer nickelate
• Extended regime of coexisting metallic and insulating phases in a two-orbital electronic system
• Doping-dependent charge- and spin-density wave orderings in a monolayer of Pb adatoms on Si(111)
• Commensurate and incommensurate magnetic order in the doped two-dimensional Hubbard model: dynamical mean-field theory analysis
• Comparative study of charge order in undoped infinite-layer nickelate superconductors
• Comment on newly found Charge Density Waves in infinite layer Nickelates

Cited by in corpus (7)

• Local and nonlocal electronic correlations at the metal-insulator transition in the Hubbard model in two dimensions
• Fingerprints of a charge ice state in the doped Mott insulator Nb${}_3$Cl${}_8$
• Electron-magnon dynamics triggered by an ultrashort laser pulse: A real-time Dual $GW$ study
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Non-Fermi-liquid behaviour and Fermi-surface expansion induced by van Hove-driven ferromagnetic fluctuations: the D-TRILEX analysis
• Dual-space cluster-diagrammatic approach to nonlocal electronic correlations
• Spin-resolved Mott crossover and entanglement in the half-filled Hubbard model