Ab initio many-body GW correlations in the electronic structure of LaNiO${}_2$

Abstract

We present an ab initio $GW$ self-energy calculation of the electronic structure of LaNiO${}_2$. With respect to density-functional theory we find that in $GW$ the La 4$f$ states undergo an important $+$2 eV upward shift from the Fermi level, while the O 2$p$ states are pulled down by $-$1.5 eV, thus reinforcing the charge-transfer character of this material. However, $GW$ many-body effects leave the $d$-like bands at the Fermi level almost unaffected, so that the Fermi-surface topology is preserved, unlike in cuprates.

6 pages, 6 figures, 2 tables

References in corpus (13)

• Electronic structure of the parent compound of superconducting infinite-layer nickelates
• 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
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• Two-band model for magnetism and superconductivity in nickelates
• Materials design of dynamically stable $d^9$ layered nickelates
• Hole superconductivity in infinite-layer nickelates
• Absence of Superconductivity in Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_x$ Thin Films without Chemical Reduction
• Magnetic penetration depth and $T_c$ in superconducting nickelates

Cited by in corpus (30)

• Superconductivity in infinite-layer nickelates
• Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2
• Optical properties of the infinite-layer La${}_{1-x}$Sr${}_x$NiO${}_2$ and hidden Hund's physics
• $f$-electron and magnetic ordering effects in nickelates LaNiO${}_2$ and NdNiO${}_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band
• Nickelate superconductors: an ongoing dialog between theory and experiments
• Doping-dependent character and possible magnetic ordering of NdNiO${}_2$
• Comparative Many-Body Study of Pr${}_4$Ni${}_3$O${}_8$ and NdNiO${}_2$
• Stability and electronic properties of the LaNiO${}_2$/SrTiO${}_3$ interface
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
• Doping dependence of electronic structure of infinite-layer NdNiO2
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Experimental Progress on the Emergent Infinite-Layer Ni-Based Superconductors
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• Preempted phonon-mediated superconductivity in the infinite-layer nickelates
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Hund physics landscape of two-orbital system
• Infinite-layer fluoro-nickelates as $d^9$ model materials
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Electronic Theory for Scanning Tunneling Microscopy Spectra in Infinite-Layer Nickelate Superconductors
• Electronic structure of LaNiO${}_2$ and CaCuO${}_2$ from self consistent vertex corrected GW approach
• Assessing the correlated electronic structure of lanthanum nickelates
• Single-layer T'-type nickelates: Ni${}^{1+}$ is Ni${}^{1+}$
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Thin-film aspects of superconducting nickelates
• Pressure and doping effects on the electronic structure and magnetism of the single-layer nickelate La${}_2$NiO${}_4$
• Quasiparticle approach to the transport in infinite-layer nickelates
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$