Nature of the Mott transition in Ca2RuO4

Abstract

We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure from long to short c-axis layered perovskite (L-Pbca to S-Pbca); it occurs together with orbital order, which follows, rather than produces, the structural transition. (ii) In the metallic L-Pbca phase the orbital polarization is ~0. (iii) In the insulating S-Pbca phase the lower energy orbital, ~xy, is full. (iv) The spin-flip and pair-hopping Coulomb terms reduce the effective masses in the metallic phase. Our results indicate that a similar scenario applies to Ca_{2-x}Sr_xRuO_4 (x<0.2). In the metallic x< 0.5 structures electrons are progressively transferred to the xz/yz bands with increasing x, however we find no orbital-selective Mott transition down to ~300 K.

4 pages, 3 figures; published version

References in corpus (8)

• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• Orbital-Selective Mott transition out of band degeneracy lifting
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Kinks in the dispersion of strongly correlated electrons
• On the mechanism for orbital-ordering in KCuF3
• Metal-Insulator phase diagram and orbital selectivity in 3-orbital models with rotationally invariant Hund coupling
• Subband filling and Mott transition in Ca_{2-x}Sr_xRuO_4
• Evidence for strong electronic correlations in the spectra of Sr${}_2$RuO${}_4$

Cited by in corpus (87)

• Strong electronic correlations from Hund's coupling
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Higgs mode and its decay in a two dimensional antiferromagnet
• Temperature and bath size in exact diagonalization dynamical mean field theory
• Electronic correlations, magnetism and Hund's rule coupling in the ruthenium perovskites SrRuO${}_3$ and CaRuO${}_3$
• Hallmarks of Hund's coupling in the Mott insulator Ca${}_2$RuO${}_4$
• Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
• The Fermi surface of Sr2RuO4: spin-orbit and anisotropic Coulomb interaction effects
• In-situ strain-tuning of the metal-insulator-transition of Ca${}_2$RuO${}_4$ in angle-resolved photoemission experiments
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Current-Induced Gap Suppression in the Mott Insulator Ca${}_2$RuO${}_4$
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• A key role of correlation effects in the Lifshitz transition in Sr${}_2$RuO${}_4$
• Unconventional magnetism as a consequence of the charge disproportionation and the molecular orbital formation in Ba4Ru3O10
• Spin-Orbit-Induced Orbital Excitations in Sr2RuO4 and Ca2RuO4: A Resonant Inelastic X-ray Scattering Study
• Observation of spin-orbit excitations and Hund's multiplets in Ca${}_2$RuO${}_4$
• Importance of exchange-anisotropy and superexchange for the spin-state transitions in LnCoO3 (Ln=La,Y,RE) cobaltates
• Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca${}_2$RuO${}_4$
• Current-induced giant diamagnetism in the Mott insulator Ca2RuO4
• Orbital-selective altermagnetism and correlation-enhanced spin-splitting in transition metal oxides
• Spin-Orbital Excitations in Ca${}_2$RuO${}_4$ Revealed by Resonant Inelastic X-ray Scattering
• Highly anisotropic magnon dispersion in Ca2RuO4: evidence for strong spin orbit coupling
• Magnetic Anisotropy and Orbital Ordering in Ca${}_2$RuO${}_4$
• Antiferromagnetic order and consequences on the transport properties of Ba${}_4$Ru${}_3$O${}_{10}$
• Colossal magnetoresistance in a Mott insulator via magnetic field-driven insulator-metal transition
• Multi-orbital physics in Fermi liquids prone to magnetic order
• Nonequilibrium Orbital Transitions via Applied Electrical Current in Calcium Ruthenate
• Emergence of a metallic meta-stable phase induced by electrical current in Ca_2RuO_4
• Magnetic excitations in the metallic single-layer Ruthenates Ca(2-x)Sr(x)RuO(4) studied by inelastic neutron scattering
• Keldysh space control of charge dynamics in a strongly driven Mott insulator
• Orbital-order melting in rare-earth manganites: the role of super-exchange
• Magnon dispersion in Ca2RuO4: impact of spin-orbit coupling and oxygen moments
• Distribution of localized states from fine analysis of electron spin resonance spectra of organic semiconductors: Physical meaning and methodology
• A General Mechanism for Orbital Selective Phase Transitions
• Spin-orbit coupling induced Mott transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$ (0<x<0.2)
• Field-induced Orbital Patterns in Ferromagnetic Layered Ruthenates
• CaCu${}_3$Ru${}_4$O${}_{12}$: a high Kondo-temperature transition metal oxide
• Co-appearance of superconductivity and ferromagnetism in a Ca${}_2$RuO${}_4$ nanofilm crystal
• Anisotropic uniaxial pressure response of the Mott insulator Ca2RuO4
• Auxiliary Field Quantum Monte Carlo for Multiband Hubbard Models: Controlling the Sign and Phase Problems to Capture Hund's Physics
• Multiplet effects in orbital and spin ordering phenomena: A hybridization-expansion quantum impurity solver study
• Polarity dependent heating at the phase interface in metal-insulator transitions
• Picosecond volume expansion drives a later-time insulator-metal transition in a nano-textured Mott Insulator
• Spin-orbit coupling in three-orbital Kanamori impurity model and its relevance for transition-metal oxides
• Voltage induced metal-insulator transition in a one dimensional charge density wave
• Electric field driven octahedral rotation in perovskite
• Spiral ground state against ferroelectricity in the frustrated magnet BiMnFe2O6
• Current driven insulator-to-metal transition without Mott breakdown in Ca${}_2$RuO${}_4$
• Anomalous Thermoelectric Response in an Orbital-Ordered Oxide Near and Far from Equilibrium
• Metal-Insulator and Magnetic Phase Diagram of Ca${}_2$RuO${}_4$ from Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory
• Tuning of the Ru${}^{4+}$ ground-state orbital population in the $4{\mathbf{d}}^4$ Mott insulator Ca${}_2$RuO${}_4$ achieved by La doping
• Quest for New Quantum States via Field-Editing Technology
• Abnormal $phase$ flip in coherent phonon oscillations of Ca${}_2$RuO${}_4$
• Decomposing imaginary time Feynman diagrams using separable basis functions: Anderson impurity model strong coupling expansion
• Pattern Formation by Electric-field Quench in Mott Crystal
• Towards Electrical-Current Control of Quantum States in Spin-Orbit-Coupled Matter
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• Magnetic reorientation transition in a three orbital model for $\mathrm{C}{\mathrm{a}}_2\mathrm{Ru}{\mathrm{O}}_4$ -- Interplay of spin-orbit coupling, tetragonal distortion, and Coulomb interactions
• Sr${}_2$RuO${}_4$, like doped cuprates and barium bismuthate, is a negative charge-transfer gap even parity superconductor with $\frac{3}{4}$-filled oxygen band
• Resonant Inelastic X-ray Scattering Study of Ca${}_3$Ru${}_2$O${}_7$
• Nature of the current-induced insulator-to-metal transition in Ca${}_2$RuO${}_4$ as revealed by transport-ARPES
• Dynamical correlations in the electronic structure of BiFeO${}_3$, as revealed by dynamical mean field theory
• Multipolar ordering from dynamical mean field theory with application to CeB6
• Electronic Structure Calculations with LDA+DMFT
• Doping the Mott insulating state of the triangular-lattice Hubbard model reveals the Sordi transition
• Orbital Selective Phase Transition
• Spin-orbit coupling and crystal-field splitting in Ti-doped Ca2RuO4 studied by ellipsometry
• Photoemission Spectrum of Ca2RuO4: Spin Polaron Physics in an S=1 Antiferromagnet with Anisotropies
• Tunable electronic and magnetic phases in layered ruthenates: SrRuO3-SrTiO3 heterostructure upon strain
• Constraints on the two-dimensional pseudo-spin 1/2 Mott insulator description of Sr${}_2$IrO${}_4$
• Mott-Insulator Ca2RuO4 under a static external electric field
• The Iso-electronic Series $C{a}_{2-x}S{r}_{x}Ru{O}_4$: Structural Distortion, Effective Dimensionality, Spin Fluctuations and Quantum Criticality
• Spatial inhomogeneity and the metal-insulator transition in Ca${}_3$(Ru${}_{1-x}$Ti${}_x$)${}_2$O${}_7$
• Emerging new phases in correlated Mott insulator Ca2RuO4
• Orbitally-selective Breakdown of the Fermi Liquid and Simultaneous Enhancement of Metallic and Insulating States in Correlated Multi-band Systems with Spin-orbit Coupling
• Anomalous orbital moment in the ferromagnetic phase of the Sr4Ru3O10
• Role of orbital off-diagonal spin and charge condensates in a three orbital model for $\mathrm{C}{\mathrm{a}}_2\mathrm{Ru}{\mathrm{O}}_4$ -- Coulomb renormalized spin-orbit coupling, orbital moment, and tunable magnetic order
• Coupled spin-orbital fluctuations in a three orbital model for $4d$ and $5d$ oxides with electron fillings $n=3,4,5$ -- Application to $\mathrm{NaOs}{\mathrm{O}}_3$, $\mathrm{C}{\mathrm{a}}_2\mathrm{Ru}{\mathrm{O}}_4$, and $\mathrm{S}{\mathrm{r}}_2\mathrm{Ir}{\mathrm{O}}_4$
• Electric-field-induced metal maintained by current of the Mott insulator Ca2RuO4
• Competition of three-dimensional magnetic phases in Ca${}_2$Ru${}_{1-x}$Fe${}_x$O${}_4$: A structural perspective
• Evolution of the spectral lineshape at the magnetic transition in Sr2IrO4 and Sr3Ir2O7
• Collective mode excitations and simulated $L$-edge resonant-inelastic x-ray scattering spectra in antiferromagnetic Ca${}_2$RuO${}_4$
• Magnetic polarons due to spin-length fluctuations in ${\mathbf{d}}^4$ spin-orbit Mott systems
• Strain Engineering of van Hove Singularity and Coupled Itinerant Ferromagnetism in Quasi-2D Oxide Superlattices
• Universal size-dependent nonlinear charge transport in single crystals of the Mott insulator Ca${}_2$RuO${}_4$
• Elastic stripes formation at electronic transitions
• Automated evaluation of imaginary time strong coupling diagrams by sum-of-exponentials hybridization fitting