Assessing the correlated electronic structure of lanthanum nickelates

Abstract

The series of nickel-oxide compounds LaNiO${}_3$ (formal Ni$(d^7)$), La${}_2$NiO${}_4$ (formal Ni$(d^8)$) and LaNiO${}_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory, self-interaction correction and dynamical mean-field theory. The characteristics of these different nickelates, in good agreement with available experimental data, is revealed by employing a compound-independent choice for the local Coulomb interactions. The dichotomy within the low-energy dominant Ni-$e_g$ sector of $\{d_{z^2},d_{x^2-y^2}\}$ kind is rising with growing Ni$(3d)$ filling across the series. An intermediate-coupling scheme for spin-polarized calculations is introduced, which leads to very weak Ni ordered moments for the infinite-layer compound LaNiO${}_2$ in contrast to the robust-moment system La${}_2$NiO${}_4$.

17 pages, 4 figures

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Cited by in corpus (9)

• Electronic correlations and superconducting instability in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Hund electronic correlation in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Electronic instability, layer selectivity and Fermi arcs in La${}_3$Ni${}_2$O${}_7$
• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
• Role of electron correlation and disorder on the electronic structure of layered nickelate (La${}_{0.5}$Sr${}_{0.5}$)${}_2$NiO${}_4$
• Automated computational workflows for muon spin spectroscopy
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$
• Interplay of orbital-selective Mott criticality and flat-band physics in La${}_3$Ni${}_2$O${}_6$
• Revisiting the metal-to-metal transition in $2H$-AgNiO${}_2$