Origin of the crossover from polarons to Fermi liquids in transition metal oxides

Abstract

Transition metal oxides (TMOs) host a wealth of exotic phenomena ranging from charge, orbital, and magnetic order to nontrivial topological phases and superconductivity. In order to translate these unique materials properties into novel device functionalities, TMOs must be doped. However, the nature of carriers in doped oxides and their conduction mechanism at the atomic scale remain unclear. Recent angle-resolved photoelectron spectroscopy (ARPES) investigations provided new insight into these questions, revealing that the carriers of prototypical metal oxides undergo a transition from a polaronic liquid to a Fermi liquid regime with increasing doping. Here, by performing \textit{ab initio} many-body calculations of the ARPES spectra of TiO${}_2$, we show that this transition originates from non-adiabatic polar electron-phonon coupling, and occurs when the frequency of plasma oscillations exceeds that of longitudinal-optical phonons. This finding suggests that a universal mechanism may underlie polaron formation in TMOs, and provides a new paradigm for engineering emergent properties in quantum matter.

arXiv commentTo be published in Nature Communications

References in corpus (18)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Angle-resolved photoemission spectroscopy of the cuprate superconductors
• Electron-phonon interactions from first principles
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• A direct view at excess electrons in TiO${}_2$ rutile and anatase
• Froehlich Polaron and Bipolaron: Recent Developments
• Fröhlich electron-phonon vertex from first principles
• Tunable polaronic conduction in anatase TiO2
• Tailoring the nature and strength of electron-phonon interactions in the SrTiO${}_3$(001) two-dimensional electron liquid
• Polaronic metal state at the LaAlO3/SrTiO3 interface
• The valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites
• Green's function of a dressed particle
• Physical origin of satellite in photoemission of doped graphene: An ab-initio GW plus cumulant study
• Band structures of plasmonic polarons
• On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands
• Particle-hole cumulant approach for inelastic losses in x-ray spectra
• Cumulant expansion for phonon contributions to the electron spectral function
• Phonon-Dressed Two-Dimensional Carriers on the ZnO Surface

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• Ab initio theory of polarons: formalism and applications
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• Observation of the polaronic character of excitons in a two-dimensional semiconducting magnet $\mathrm{Cr}{\mathrm{I}}_3$
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• Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides -- The Case of Co${}_3$O${}_4$
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• Revisiting the origin of satellites in core level photoemission of transparent conducting oxides: the case of $n$-doped SnO${}_2$
• Mass enhancement in 3d and s-p perovskites from symmetry breaking
• Phonon-induced renormalization of electron wave functions
• Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO2
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• Temperature-filling phase diagram of the two-dimensional Holstein model in the thermodynamic limit by self-consistent Migdal approximation
• Cumulant Green's function calculations of plasmon satellites in bulk sodium: influence of screening and the crystal environment
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• Two-dimensional plasmonic polarons in n-doped monolayer MoS2
• Dynamically screened vertex correction to $GW$
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• Non-local and non-adiabatic effects in the charge-density response of solids: a time-dependent density functional approach
• Is there a polaron signature in angle-resolved photoemission of CsPbBr3?
• Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. II. Dynamics of polarons and doublons
• Cavity engineering of solid-state materials without external driving
• Thermally-Enhanced Fröhlich Coupling in SnSe
• Electron-polaron dichotomy of charge carriers in perovskite oxides
• Dynamical renormalization of electron-phonon coupling in conventional superconductors
• Interfacial Electron-Phonon Coupling Constants Extracted from Intrinsic Replica Bands in Monolayer FeSe/SrTiO${}_3$
• Emergence of quantum critical behavior in metallic quantum-well states of strongly correlated oxides
• Electron-phonon interaction and phonons in 2d doped semiconductors
• High-density two-dimensional electron system induced by oxygen vacancies in ZnO
• Multipole polaron in the devil's staircase of CeSb
• Pattern formation in one-dimensional polaron systems and temporal orthogonality catastrophe
• From carriers and virtual excitons to exciton populations: Insights into time-resolved ARPES spectra from an exactly solvable model
• Chemistry of a light impurity in a Bose-Einstein condensate
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• Momentum-resolved electronic band structure and offsets in an epitaxial NbN/GaN superconductor/semiconductor heterojunction
• Polaron transformations in the realistic model of the strongly correlated electron system
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• A non-perturbative study of bulk photovoltaic effect enhanced by an optically induced phase transition
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• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Self-consistent electron lifetimes for electron-phonon scattering
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• Phonon-assisted damping of plasmons in three- and two-dimensional metals
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• Electronic structure of SrTi${}_{1-x}$V${}_x$O${}_3$ films studied by $insitu$ photoemission spectroscopy: Screening for a transparent electrode material
• Nonlinear Hall effect from long-lived valley-polarizing relaxons
• Interplay of superconductivity and bosonic coupling in the peak-dip-hump structure of Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS${}_2$
• Manifestations of the electron-phonon interaction range in angle resolved photoemission spectra
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• Ground state features and spectral properties of large polaron liquids from low to high charge densities
• Plasmarons in high-temperature cuprate superconductors
• Direct observation of two-dimensional small polarons at correlated oxide interface
• Importance of coupling strength in shaping electron energy loss and phonon spectra of phonon-plasmon systems
• Spectral function of a bipolaron coupled to dispersive optical phonons
• Dichotomy of electron-phonon interactions in the delafossite PdCoO${}_2$: From weak bulk to polaronic surface coupling
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Many-body calculations of plasmon and phonon satellites in angle-resolved photoelectron spectra using the cumulant expansion approach
• Coupling between small polarons and ferroelectricity in BaTiO3
• Beyond on-site Hubbard interaction in charge dynamics of cuprate superconductors
• Temperature-Dependent Collective Excitations in a Three-Dimensional Dirac System ZrTe${}_5$
• Cumulant methods for electron-phonon problems. I. Perturbative expansions
• Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancement
• Anomalous 4$f$ fine structure in TmSe${}_{1-x}$Te${}_x$ across the metal-insulator transition
• Competition of light- and phonon-dressing in microwave-dressed Bose polarons
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