Influence of $f$ Electrons on the Electronic Band Structure of Rare-Earth Nickelates

Abstract

Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO${}_2$. Contrary to this, superconductivity in LaNiO${}_2$ is still under debate. This indicates the crucial role played by the $f$ electrons on the electronic structure and the pairing mechanism of infinite-layer nickelates. Here we discuss the role of the electron correlations on the $f$ electron states and their influence on the electronic structure. We show that the lattice parameters are in good agreement with the experimental values, independent of the chosen parameters within the DFT+$U$ approach. Increasing Coulomb interaction $U$ tends to shift the $f$ states away from the Fermi level. Surprisingly, independently of the position of $f$ states with respect to the Fermi energy, these states play an important role in the electronic band structure, which can be reflected in the modification of the NdNiO${}_2$ effective models.

10 pages, 3 figures

References in corpus (27)

• 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${}_2$
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Phase Diagram of Infinite Layer Praseodymium Nickelate Pr${}_{1-x}$Sr${}_x$NiO${}_2$ Thin Films
• Two superconducting components with different symmetries in Nd1-xSrxNiO2 films
• Charge density waves in infinite-layer NdNiO${}_2$ nickelates
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Synthesis and characterization of bulk Nd1-xSrxNiO2 and Nd1-xSrxNiO3
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$
• Charge and spin order dichotomy in NdNiO${}_2$ driven by SrTiO${}_3$ capping layer
• 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
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite Layer Nickelates
• Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2
• $f$-electron and magnetic ordering effects in nickelates LaNiO${}_2$ and NdNiO${}_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band
• Magnetic correlations in infinite-layer nickelates: an experimental and theoretical multi-method study
• Electronic structure and magnetism in infinite-layer nickelates RNiO${}_2$ (R= La-Lu)
• Universal spin-glass behaviour in bulk LaNiO2, PrNiO2 and NdNiO2
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
• Superconductivity and Antiferromagnetism in NdNiO${}_2$ and CaCuO${}_2$: A Cluster DMFT Study
• Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
• Screening in a two-band model for superconducting infinite-layer nickelate
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory

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