Theory of the magnetic and metal-insulator transitions in RNiO3 bulk and layered structures

Abstract

A slave rotor-Hartree Fock formalism is presented for studying the properties of the p-d model describing perovskite transition metal oxides, and a flexible and efficient numerical formalism is developed for its solution. The methodology is shown to yield, within an unified formulation, the significant aspects of the rare earth nickelate phase diagram, including the paramagnetic metal state observed for the LaNiO3 and the correct ground-state magnetic order of insulating compounds. It is then used to elucidate ground state changes occurring as morphology is varied from bulk to strained and un-strained thin-film form. For ultrathin films, epitaxial strain and charge-transfer to the apical out-of-plane oxygen sites are shown to have significant impact on the phase diagram.

4 pages + ref + 3 figures, submitted for publication

References in corpus (8)

• Site-selective Mott transition in rare earth nickelates
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• Mott transition in Modulated Lattices and Parent Insulator of (K,Tl)yFexSe2 Superconductors
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Cited by in corpus (56)

• 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
• Origins of bad metal conductivity and the insulator-metal transition in the rare-earth nickelates
• Reconciling the ionic and covalent pictures in rare-earth nickelates
• Bond disproportionation and dynamical charge fluctuations in the perovskite rare earth nickelates
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Orbital control of noncollinear magnetic order in nickelate heterostructures
• Tuning bad metal and non-Fermi liquid behavior in a Mott material: rare earth nickelate thin films
• Tunable Charge and Spin Order in PrNiO${}_3$ Thin Films and Superlattices
• Nature of the metal-insulator transition in few-unit-cell-thick LaNiO3 films
• Interplay of octahedral rotations and breathing distortions in charge ordering perovskite oxides
• Hybridization effects and bond-disproportionation in the bismuth perovskites
• Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model
• Momentum-Resolved Electronic Structure of the High-$T_c$ Superconductor Parent Compound BaBiO${}_3$
• Complex magnetic order in nickelate slabs
• Tuning the metal-insulator transition in NdNiO3 heterostructures via Fermi surface instability and spin-fluctuations
• Quantifying electronic correlation strength in a complex oxide: a combined DMFT and ARPES study of LaNiO${}_3$
• Latent Instabilities in Metallic LaNiO3 Films by Strain Control of Fermi-Surface Topology
• RENiO3 single crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) grown from molten salts under 2000 bar oxygen-gas pressure
• Site-selective Probe of Magnetic Excitations in Rare-earth Nickelates using Resonant Inelastic X-ray Scattering
• Distortion mode anomalies in bulk PrNiO${}_3$ illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions
• Selective Interface Control of Order Parameters in Complex Oxides
• Hybridization-switching induced Mott transition in ABO${}_3$ perovskites
• Impact of antiferromagnetism on the optical properties of rare earth nickelates
• Renormalization of spectra by phase competition in the half-filled Hubbard-Holstein model
• X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study
• Discontinuous polaron transition in a two-band model
• Generalized slave-particle method for extended Hubbard models
• Control of hidden ground-state order in NdNiO${}_3$ superlattices
• High pO2 Floating Zone Crystal Growth of the Perovskite Nickelate PrNiO3
• Impact of strong correlations on a band topological insulator on the Lieb lattice
• Resonant inelastic x-ray scattering study of bond order and spin excitations in nickelate thin-film structures
• Assessing the correlated electronic structure of lanthanum nickelates
• 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
• Nucleation and growth bottleneck in the conductivity recovery dynamics of nickelate thin films
• Symmetry Breaking in Occupation Number Based Slave-Particle Methods
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Polaron and bipolaron tendencies in a semiclassical model for hole-doped bismuthates
• Effect of the electron-lattice coupling on the charge and magnetic order in rare-earth nickelates
• Boson Slave Solver (BoSS) v1.1
• Effects of reduced dimensionality, crystal field, electron-lattice coupling, and strain on the ground-state of a rare-earth nickelates monolayer
• Interplay between electron correlations, magnetic state, and structural confinement in LaNiO3 ultrathin films
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Tailoring Metal Insulator Transitions $\&$ Band Topology via Off-resonant Periodic Drive in an Interacting Triangular Lattice
• Hard x-ray photoemission study on strain effect in LaNiO${}_3$ thin films
• Novel electronic behavior driving NdNiO3 metal-insulator transition
• Time-resolved photoemission and RIXS study of a site-selective Mott insulator
• Energy Landscape analysis of metal-insulator transitions: theory and application to Ca${}_2$RuO${}_4$, $R$NiO${}_3$ and their heterostructures
• Signature of preformed pairs in angle-resolved photoemission spectroscopy
• Disentangling transport mechanisms in a correlated oxide by photoinduced charge injection
• Gaps and pseudo-gaps at the Mott quantum Critical point in the perovskite rare earth nickelates
• Bond-dependent slave-particle cluster theory based on density matrix expansion
• Emergence of interfacial magnetism in strongly-correlated nickelate-titanate superlattices
• Metal-insulator transition in CaCu${}_3$Fe${}_4$O${}_{12}$