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Effects of reduced dimensionality, crystal field, electron-lattice coupling, and strain on the ground-state of a rare-earth nickelates monolayer
Rodrigo Chavez Zavaleta, Stepan Fomichev, Giniyat Khaliullin, Mona Berciu
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Motivated by the potential for cuprate-like superconductivity in monolayer rare-earth nickelate superlattices, we study the effects of crystal field splitting, lattice distortions and strain on the charge, magnetic, and orbital order in undoped two-dimensional (2D) nickelate monolayers $R$NiO₃. We use a two-band Hubbard model to describe the low-energy electron states, with correlations controlled by a effective Hubbard U and Hund's J. The electrons are coupled to the octahedral breathing-mode lattice distortions. Treating the lattice semiclassically, we apply the Hartree-Fock approximation to obtain the phase diagram for the ground-state as a function of the various parameters. We find that the 2D confinement leads to strong preference for the planar d_(x²-y²) orbital even in the absence of a crystal-field splitting. The d_(x²-y²) polarization is enhanced by adding a crystal field splitting, whereas coupling to breathing-mode lattice distortions weakens it. However, the former effect is stronger, leading to d_(x²-y²) orbital and antiferromagnetic (AFM) order at reasonable values of U,J and thus to the possibility to realize cuprate-like superconductivity in this 2D material upon doping. We also find that the application of tensile strain enhances the cuprate-like phase and phases with orbital polarization in general, by reducing the t₂ / t₁ ratio of next-nearest to nearest neighbour hopping. On the contrary, systems with compressive stress have an increased hopping ratio and consequently show a preference for ferromagnetic (FM) phases, including, unexpectedly, the out-of-plane d_(3z²-r²) FM phase.
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