Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study

Abstract

Using ab-initio methods for correlated electrons in solids, we investigate the metal-insulator transition across the Ruddlesden-Popper (RP) series of iridates and explore the robustness of the J_eff=1/2 state against band effects due to itineracy, tetragonal distortion, octahedral rotation and Coulomb interaction. We predict the effects of epitaxial strain on the optical conductivity, magnetic moments, and J_eff=1/2 ground-state wave functions in the RP series. To describe the solution of the many-body problem in an intuitive picture, we introduce a concept of energy-dependent atomic states, which strongly resemble the atomic J_eff=1/2 states but with coefficients that are energy/time-dependent. We demonstrate that the deviation from the ideal J_eff=1/2 state is negligible at short time scales for both single- and double-layer iridates, while it becomes quite significant for Sr3Ir2O7 at long times and low energy. Interestingly, Sr2IrO4 is positioned very close to the SU(2) limit, with only 3% deviation from the ideal J_eff=1/2 situation.

References in corpus (7)

• Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Bandwidth-Controlled Insulator-Metal Transition and Correlated Metallic State in 5$d$ Transition Metal Oxides Sr${}_{n+1}$Ir${}_n$O${}_{3n+1}$ ($n$=1, 2, and $\infty$)
• Twisted Hubbard Model for Sr2IrO4: Magnetism and Possible High Temperature Superconductivity
• Giant Magnon Gap in Bilayer Iridate Sr3Ir2O7: Enhanced Pseudo-dipolar Interactions Near the Mott Transition
• Non-Fermi-liquid behavior in nearly ferromagnetic metallic SrIrO3 single crystals
• The J_{eff}=1/2 insulator Sr3Ir2O7 studied by means of angle-resolved photoemission spectroscopy

Cited by in corpus (101)

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• Dimerization-Induced Cross-Layer Quasi-Two-Dimensionality in Metallic Iridate IrTe2
• Metal-insulator transition and topological properties of pyrochlore iridates
• Square Lattice Iridates
• The Fermi surface of Sr2RuO4: spin-orbit and anisotropic Coulomb interaction effects
• Mixing of $t_{2g}$-$e_g$ orbitals in 4d and 5d transition metal oxides
• A structural distortion induced magneto-elastic locking in Sr${}_2$IrO${}_4$ revealed through nonlinear optical harmonic generation
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Phase diagram of pyrochlore iridates: all-in-all-out magnetic ordering and non-Fermi liquid properties
• Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
• Chiral Ordering Spin Associated Glass like State in SrRuO3SrIrO3 Superlattice
• CaIrO3: a Spin-Orbit Mott Insulator Beyond the jeff = 1/2 Ground State
• Tunable Semimetallic State in Compressive-strained SrIrO3 Films Revealed by Transport Behaviors
• Correlation effects in (111) bilayers of perovskite transition-metal oxides
• Topological Magnon Bands and Unconventional Superconductivity in Pyrochlore Iridate Thin Films
• Spin-orbital Entangled Molecular $j_{\mathrm{eff}}$ States in Lacunar Spinel Compounds
• Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
• Surface States of Perovskite Iridates AIrO${}_3$; Signatures of Topological Crystalline Metal with Nontrivial ${\mathbb{Z}}_2$ Index
• Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO${}_2$
• Review of Spin Orbit Coupled Semimetal SrIrO3 in thin film form
• Pressure-Induced Confined Metal from the Mott Insulator Sr3Ir2O7
• Spin-orbit coupling, strong correlation, and insulator-metal transitions: the J${}_{\mathrm{eff}}$ =3\2 ferromagnetic Mott insulator Ba${}_2$NaOsO${}_6$
• Dynamic electronic correlation effects in NbO${}_2$ as compared to VO${}_2$
• A weakly correlated Fermi liquid state with a small Fermi surface in lightly doped Sr${}_3$Ir${}_2$O${}_7$
• Orbital occupancies and the putative jeff = 1/2 groundstate in Ba2IrO4: a combined oxygen K edge XAS and RIXS study
• Dimensionality-strain phase diagram of strontium iridates
• Revealing Controllable Anisotropic Magnetoresistance in Spin Orbit Coupled Antiferromagnet Sr2IrO4
• Phonon-assisted optical excitation in the narrow bandgap Mott insulator Sr3Ir2O7
• The Jeff=1/2 antiferromagnet Sr2IrO4: A golden avenue toward new physics and functions
• Interplay between Spin-Orbit Coupling and Strong Correlation Effects: Comparison of Three Osmate Double Perovskites: Ba${}_{2}A$OsO${}_6$ ($A=$Na, Ca, Y)
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• Suppressing The Ferroelectric Switching Barrier in Hybrid Improper Ferroelectrics
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
• The phonon softening due to melting of the ferromagnetic order in elemental iron
• Spectral functions of Sr${}_2$IrO${}_4$: theory versus experiment
• $J_{eff}=1/2$ Mott Insulating State in Rh and Ir Fluorides
• Dual gate control of bulk transport and magnetism in the spin-orbit insulator Sr2IrO4
• Maximum Quantum Entropy Method
• Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra
• Observation of Nonlinear Spin-Charge Conversion in the Thin Film of Nominally Centrosymmetric Dirac Semimetal SrIrO3 at Room Temperature
• Jeff=1/2 Mott spin-orbit insulating state close to the cubic limit in Ca4IrO6
• Strange semimetal dynamics in SrIrO${}_3$
• Electronic Structure and Magnetic Properties of Iridate Superlattice SrIrO${}_3$/SrTiO${}_3$
• Substrate-tuning of correlated spin-orbit oxides
• Pressure dependence of the structure and electronic properties of Sr3Ir2O7
• Nature of the Insulating Ground State of the 5d PostPerovskite CaIrO3
• Correlation induced electron-hole asymmetry in quasi-2D iridates
• Thermoelectric behavior of Ruddlesden-Popper series iridates
• Optical anisotropy of the Jeff = 1/2 Mott insulator Sr2IrO4
• Spin-orbit coupling and correlations in three-orbital systems
• Non-local Coulomb correlations in pure and electron-doped ${\mathrm{Sr}}_2{\mathrm{IrO}}_4$: spectral functions, Fermi surface and pseudogap-like spectral weight distributions from oriented cluster dynamical mean field theory
• Magnetic properties of bilayer Sr${}_3$Ir${}_2$O${}_7$: role of epitaxial strain and oxygen vacancies
• Spin-orbit effects in pentavalent Iridates: Models and materials
• Optical Signatures of Spin-Orbit Exciton in Bandwidth Controlled Sr${}_2$IrO${}_4$ Epitaxial Films via High-Concentration Ca and Ba Doping
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• High-pressure insulator-to-metal transition in Sr${}_3$Ir${}_2$O${}_7$ studied by x-ray absorption spectroscopy
• Electronic structure and optical properties of Sr${}_2$IrO${}_4$ under epitaxial strain
• Pseudogap and electronic structure of electron-doped Sr${}_2$IrO${}_4$
• Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4
• Theoretical evidence of spin-orbital-entangled $J_{\mathbf{eff}}$=1/2 state in the 3$d$ transition metal oxide CuAl${}_2$O${}_4$
• Effects of quantum confinement on excited state properties of SrTiO${}_3$ from ab initio many-body perturbation theory
• Growth of Ca${}_2$MnO${}_4$ Ruddlesden-Popper structured thin films using Combinatorial Substrate Epitaxy
• Half metallic ferromagnetism in tri-layered perovskites Sr${}_4$T${}_3$O${}_{10}$ (T=Co, Rh)
• Spin-orbit coupling driven insulating state in hexagonal iridates Sr3MIrO6 (M = Sr, Na and Li)
• First Principles calculations of the EFG tensors of Ba${}_2$NaOsO${}_6$, a Mott insulator with strong spin orbit coupling
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Light-induced insulator-metal transition in Sr${}_2$IrO${}_4$ reveals the nature of the insulating ground state
• Persistent large anisotropic magnetoresistance and insulator to metal transition in spin-orbit coupled antiferromagnets Sr2(Ir1-xGax)O4
• Low-Energy Model and Electron-Hole Doping Asymmetry of Single-Layer Ruddlesden-Popper Iridates
• Optical Signature of a Crossover from Mott- to Slater-type Gap in Sr${}_2$Ir${}_{1-x}$Rh${}_x$O${}_4$
• Temperature dependence of correlated electronic states in archetypal kagome metal CoSn
• Calculating branching ratio and spin-orbit coupling from first-principles: A formalism and its application to iridates
• Isostructural Metal-Insulator Transition Driven by Dimensional-Crossover in SrIrO3 Heterostructures
• Longitudinal Spin Seebeck effect in Pyrochlore Iridates with Bulk and Interfacial Dzyaloshinskii-Moriya interaction
• Intrinsic Magnon Nernst Effects in Pyrochlore Iridate Thin Films
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• Lattice dynamics and structural transition of the hyperhoneycomb iridate $\beta$-Li${}_2$IrO${}_3$ investigated by high-pressure Raman scattering
• Dynamical correlations in the electronic structure of BiFeO${}_3$, as revealed by dynamical mean field theory
• Cooperative effects of lattice and spin-orbit coupling on the electronic structure of orthorhombic SrIrO3
• The Insulating Nature of Na2IrO3: Mott-type or Slater-type?
• Study of Nontrivial Magnetism in 3$d$-5$d$ Transition Metal based Double Perovskites
• Small moments without long-range magnetic ordering in the zero-temperature ground state of the double-perovskite iridate Ba${}_2$YIrO${}_6$
• Mott insulator-to-metal transition in yttrium-doped CaIrO3
• Hallmarks of the Mott-Metal Crossover in the Hole Doped J=1/2 Mott insulator Sr2IrO4
• Strain-induced superconductivity in Sr2IrO4
• Modeling multiorbital effects in Sr2IrO4 under strain and a Zeeman field
• Photoemission and Dynamical Mean Field Theory Study of Electronic Correlation in a $t_{2g}^5$ Metal of SrRhO${}_3$ Thin Film
• Evolution of the spectral lineshape at the magnetic transition in Sr2IrO4 and Sr3Ir2O7
• Quantified Degeneracy, Entropy and Metal-Insulator Transition in Complex Transition-Metal Oxides
• First Principles Prediction of Topological Phases in Thin Films of Pyrochlore Iridates
• Structural origin of the Jeff=1/2 antiferromagnetic phase in Ga-doped Sr2IrO4
• Fingerprints of Mott and Slater gaps in the core-level photoemission spectra of antiferromagnetic iridates
• Comparing the effective enhancement of local and non-local spin-orbit couplings on honeycomb lattices due to strong electronic correlations
• Orbital-Selective Spin-Orbit Mott Insulator in Fractional Valence Iridate La${}_3$Ir${}_3$O${}_{11}$
• Origin of dimensional crossover in quasi-one-dimensional hollandite K${}_2$Ru${}_8$O${}_{16}$
• Carrier-density dependence of magnetotransport in correlated Dirac semimetal CaIrO${}_3$
• Magnetic polarons due to spin-length fluctuations in ${\mathbf{d}}^4$ spin-orbit Mott systems
• Correlated Dirac semimetal states in nonsymmorphic MIrO${}_3$ (M=Sr, Ba and Ca)