Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT

Abstract

The recent discovery of superconductivity in hole-doped NdNiO${}_2$ thin films has captivated the condensed matter physics community. Such compounds with a formal Ni${}^{+}$ valence have been theoretically proposed as possible analogues of the cuprates, and the exploration of their electronic structure and pairing mechanism may provide important insights into the phenomenon of unconventional superconductivity. At the modeling level, there are however fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can to a large extent be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multi-band description of the nickelates. The origin of this controversy is that studies based entirely on density functional theory (DFT) calculations miss important correlation and multi-orbital effects induced by Hund coupling, while model calculations or simulations based on the combination of DFT and (extended) dynamical mean field theory ((E)DMFT) involve ad-hoc parameters and double counting corrections that substantially affect the results. Here we use a multi-site extension of the recently developed $GW$+EDMFT method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped NdNiO${}_2$. This full ab-initio simulation demonstrates the importance of a multi-orbital description, even for the undoped compound, and produces results for the resistivity and Hall conductance in qualitative agreement with experiment.

References in corpus (31)

• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Correlated Electrons in High Temperature Superconductors
• A continuous-time solver for quantum impurity models
• The virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• 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
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• The Hubbard Model at Infinite Dimensions: Thermodynamic and Transport Properties
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Extended Dynamical Mean Field Theory and GW method
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• Model construction and a possibility of cuprate-like pairing in a new d9 nickelate superconductor (Nd,Sr)NiO2
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Maximally Localized Wannier Functions within the FLAPW formalism
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Dynamical Screening in Correlated Electron Materials
• When strong correlations become weak: Consistent merging of $GW$ and DMFT
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Symmetry-adapted Wannier functions in the maximal localization procedure
• Multitier self-consistent $GW$+EDMFT
• Efficient implementation of the continuous-time hybridization expansion quantum impurity solver
• Optical conductivity of the infinite-dimensional Hubbard model
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation

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• Electronic Theory for Scanning Tunneling Microscopy Spectra in Infinite-Layer Nickelate Superconductors
• Signatures of topotactic hydrogen in nickelate superconductors
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• Distinct electridelike nature of infinite-layer nickelates and the resulting theoretical challenges to calculate their electronic structure
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• Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
• Conductivity of infinite-layer NdNiO${}_2$ as a probe of spectator bands
• Spatial non-locality of electronic correlations beyond GW approximation
• Softening of $dd$ excitation in the resonant inelastic x-ray scattering spectra as a signature of Hund's coupling in nickelates
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• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory