Interplay between breathing mode distortion and magnetic order in rare-earth nickelates $R$NiO${}_3$ within DFT+$U$

Abstract

We present a systematic density functional theory (DFT) plus Hubbard $U$ study of structural trends and the stability of different magnetically ordered states across the rare-earth nickelate series, $R$NiO${}_3$, with $R$ from Lu to La. In particular, we investigate how the magnetic order, the change of the rare-earth ion, and the Hubbard interaction $U$ are affecting the bond-length disproportionation between the nickel sites. Our results show that structural parameters can be obtained that are in very good agreement with present experimental data, and that DFT+$U$ is in principle able to capture the most important structural trends across the nickelate series. However, the amplitude of the bond-length disproportionation depends very strongly on the specific value used for the Hubbard $U$ parameter and also on the type of magnetic order imposed in the calculation. Regarding the relative stability of different magnetic orderings, a realistic antiferromagnetic order, consistent with the experimental observations, is favored for small $U$ values, and becomes more and more favorable compared to the ferromagnetic state towards the end of the series (i.e., towards $R$=Pr). Nevertheless, it seems that the stability of the ferromagnetic state is generally overestimated within the DFT+$U$ calculations. Our work provides a profound starting point for more detailed experimental investigations, and also for future studies using more advanced computational techniques such as, e.g., DFT combined with dynamical mean-field theory.

13 pages, 11 figures, 1 table

References in corpus (4)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Raman scattering investigation across the magnetic and MI transition in rare earth nickelate RNiO3 (R = Sm, Nd) thin films
• Strain Control of Electronic Phase in Rare Earth Nickelates

Cited by in corpus (14)

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• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• Control of the metal-insulator transition in NdNiO${}_3$ thin films through the interplay between structural and electronic properties
• Resonant inelastic x-ray scattering study of bond order and spin excitations in nickelate thin-film structures
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• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Radiative electronic bound states in the continuum from defects in semiconductors