Effect of the electron-lattice coupling on the charge and magnetic order in rare-earth nickelates

Abstract

We investigate the impact of electron-lattice coupling on the stability of various magnetic orders in rare-earth nickelates. We use the Hartree-Fock approximation, at zero temperature, to study an effective, two-band model with correlations characterized by a Hubbard $U$ and a Hund's $J$. This is coupled to breathing-mode distortions of the octahedral oxygen cages, described semi-classically, with a Holstein term. We analyze the effect of the various parameters on the resulting phase diagram, in particular on the charge disproportionation and on the magnetic order. We confirm that the coupling to the lattice cooperates with Hund's coupling and thus encourages charge disproportionation. We also find that it favors the fully disproportionated, 4-site periodic magnetic order of type $\Uparrow 0\Downarrow 0$. Other convergent magnetic phases, such as the collinear $\uparrow \uparrow \downarrow \downarrow$ and non-collinear $\uparrow \to \downarrow \leftarrow$ states, do not couple to the lattice because of their lack of charge disproportionation. Novel phases, e.g. with charge disproportionation but no magnetic order, are also found to be stabilized in specific conditions.

arXiv comment17 pages, 12 figures

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• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals
• Effects of reduced dimensionality, crystal field, electron-lattice coupling, and strain on the ground-state of a rare-earth nickelates monolayer