Distortion mode anomalies in bulk PrNiO${}_3$ illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions

Abstract

The origin of the metal-to-insulator transition in RNiO3 perovskites with trivalent 4f ion has challenged the condensed matter research community for almost three decades. A drawback for progress in this direction has been the lack of studies combining physical properties and accurate structural data covering the full nickelate phase diagram. Here we focus on a small region close to the itinerant limit (R = Pr, 1.5K < T < 300K), where we investigate the gap opening and the simultaneous emergence of charge order in PrNiO3. We combine electric resistance, magnetization, and heat capacity measurements with high resolution neutron and synchrotron x-ray powder diffraction data that, in contrast to previous studies, we analyze in terms of symmetry-adapted distortion modes. Such analysis allows to identify the contribution of the different modes to the global distortion in a broad temperature range. Moreover, it shows that the structural changes at the MIT, traditionally described in terms of the evolution of the interatomic distances and angles, appear as abrupt increases of all nonzero mode amplitudes at TMIT = TN ~130K accompanied by the appearance of new modes below this temperature. A further interesting observation is the existence of a nearly perfect linear correlation between the amplitude of the breathing mode associated to the charge order and the staggered magnetization below the MIT. Our data also uncover a previously unnoticed anomaly at T* ~60K (~0.4 x TMIT), clearly visible in the electrical resistance, lattice parameters and some mode amplitudes. Since phase coexistence is only observed in a small temperature region around TMIT (~10K), these observations suggest the existence of a hidden symmetry in the insulating phase. We discuss some possible origins, among them the theoretically predicted existence of polar distortions induced by the non-centrosymmetric magnetic order.

arXiv comment18 pages, 14 figures

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• Anisotropic character of the metal-to-metal transition in Pr4Ni${}_3$O${}_{10}$
• Superconductivity in PrNiO2 infinite-layer nickelates
• Geometric effects in the infinite-layer nickelates
• Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Symmetry-mode analysis for local structure investigations using pair distribution function data
• Insulator-bad metal transition in RNiO${}_3$ nickelates beyond Hubbard model and density functional theory
• Magnetostructural Coupling at the Néel point in YNiO3 Single Crystals
• Signatures of polarized chiral spin disproportionation in rare earth nickelates