Bond disproportionation and dynamical charge fluctuations in the perovskite rare earth nickelates

Abstract

We present a theory describing the local electronic properties of the perovskite rare earth nickelates--materials which have negative charge transfer energies, strong O $2p$ -- Ni $3d$ covalence, and breathing mode lattice distortions at the origin of highly studied metal-insulator and antiferromagnetic ordering transitions. Utilizing a full orbital, full correlation double cluster approach, we find strong charge fluctuations in agreement with a bond disproportionation interpretation. The unique double cluster formulation permits the inclusion of necessary orbital degeneracies and Coulomb interactions to calculate resonant x-ray spectral responses, with which we find excellent agreement with well-established experimental results. This previously absent, crucial link between theory and experiment provides validation of the recently proposed bond disproportionation theory, and provides an analysis methodology for spectroscopic studies of engineered phases of nickelates and other high valence transition metal compounds.

References in corpus (25)

• Correlated Electrons in High Temperature Superconductors
• CrO2: a self-doped double exchange ferromagnet
• Multiplet ligand-field theory using Wannier orbitals
• Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices
• Site-selective Mott transition in rare earth nickelates
• Physics of ultrathin films and heterostructures of rare earth nickelates
• Ground state oxygen holes and the metal-insulator transition in the negative charge transfer rare-earth nickelates
• Charge disproportionation without charge transfer in the rare-earth nickelates as a possible mechanism for the metal-insulator transition
• Orbital reflectometry
• Efficient real frequency solver for dynamical mean field theory
• Heterointerface engineered electronic and magnetic phases of NdNiO3 thin films
• Spin and charge ordering in self-doped Mott insulators
• Role of magnetic and orbital ordering at the metal-insulator transition in NdNiO3
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Orbital control of noncollinear magnetic order in nickelate heterostructures
• Strain and composition dependence of the orbital polarization in nickelate superlattices
• Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean field theory
• Tunable Charge and Spin Order in PrNiO${}_3$ Thin Films and Superlattices
• Strain-mediated metal-insulator transition in epitaxial ultra-thin films of NdNiO3
• Theory of the magnetic and metal-insulator transitions in RNiO3 bulk and layered structures
• Electronic Transitions in Strained SmNiO_3 Thin Films
• Modifying the Electronic Orbitals of Nickelate Heterostructures Via Structural Distortions
• Spin-orbit induced mixed-spin ground state in $R$NiO${}_3$ perovskites probed by XAS: new insight into the metal to insulator transition
• Strain mediated suppression of the metal-insulator transition in EuNiO3 thin films
• The importance of inter-site coherences in the x-ray absorption spectra of mixed-valent systems

Cited by in corpus (57)

• Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO${}_3$
• Electronic and magnetic excitations in La${}_3$Ni${}_2$O${}_7$
• Complex magnetic order in nickelate slabs
• Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
• Tunable resistivity exponents in the metallic phase of epitaxial nickelates
• Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition
• Massive and supermassive black holes in the contemporary and early universe and the new problems of cosmology and astrophysics
• Strain-Driven Disproportionation at a Correlated Oxide Metal-Insulator Transition
• EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering
• Charge and spin instabilities in superconducting La${}_3$Ni${}_2$O${}_7$
• Site-selective Probe of Magnetic Excitations in Rare-earth Nickelates using Resonant Inelastic X-ray Scattering
• LiNiO${}_2$ as a high-entropy charge- and bond-disproportionated glass
• Antiferromagnetic metal phase in an electron-doped rare-earth nickelate
• A superlattice approach to doping infinite-layer nickelates
• Distortion mode anomalies in bulk PrNiO${}_3$ illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions
• Disentangled cooperative orderings in artificial rare-earth nickelates
• Soft X-ray Spectroscopy of Low-Valence Nickelates
• Observation of an antiferromagnetic quantum critical point in high-purity LaNiO${}_3$
• Hybridization-switching induced Mott transition in ABO${}_3$ perovskites
• Sudden collapse of magnetic order in oxygen deficient nickelate films
• Anomalous electron transport in epitaxial NdNiO${}_3$ films
• Itinerancy-dependent non-collinear spin textures in SrFeO3, CaFeO3, and CaFeO3/SrFeO3 heterostructures probed via resonant x-ray scattering
• X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study
• The Valence Transition Model of Pseudogap, Charge-Order and Superconductivity in Electron- and Hole-Doped Copper Oxides
• Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals
• 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
• Breathing distortions in the metallic, antiferromagnetic phase of LaNiO${}_3$
• Resonant inelastic x-ray scattering study of bond order and spin excitations in nickelate thin-film structures
• Hidden Charge Order in an Iron Oxide Square-Lattice Compound
• Proton distribution visualization in perovskite nickelate devices utilizing nanofocused X-rays
• Origins of bond and spin order in rare-earth nickelate bulk and heterostructures
• Negative charge transfer energy in correlated compounds
• Bond versus charge disproportionation in the bismuth perovskites
• Inverted orbital polarization in strained correlated oxide films
• Probing photo-induced rearrangements in the NdNiO${}_3$ magnetic spiral with polarization-sensitive ultrafast resonant soft x-ray scattering
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Emergent electronic landscapes in a novel valence-ordered nickelate with tri-component nickel coordination
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• Finite-temperature phase diagram of (111) nickelate bilayers
• Valence skipping, internal doping and site-selective Mott transition in PbCoO${}_3$ under pressure
• PERSPECTIVE: Emergent phases in rare earth nickelate heterostructures
• Electronic structure of the frustrated diamond lattice magnet NiRh${}_2$O${}_4$
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Charge distribution and magnetism in bilayer La${}_3$Ni${}_2$O${}_7$: a hybrid functional study
• Signature of preformed pairs in angle-resolved photoemission spectroscopy
• Temperature-Dependent Dynamic Disproportionation in LiNiO${}_2$
• Disentangling transport mechanisms in a correlated oxide by photoinduced charge injection
• Hidden covalent insulator and spin excitations in SrRu${}_2$O${}_6$
• Terahertz-driven ultrafast dynamics of rare-earth nickelates by controlling only the charge degree of freedom
• Emergence of interfacial magnetism in strongly-correlated nickelate-titanate superlattices
• Signatures of polarized chiral spin disproportionation in rare earth nickelates
• Magnetostructural Coupling at the Néel point in YNiO3 Single Crystals
• Computing local multipoint correlators using the numerical renormalization group
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7
• Probing electronic and magnetic transitions of short periodic nickelate superlattices using synchrotron x-ray
• Direct Evidence of Metal-Ligand Redox in Li-ion Battery Positive Electrodes