Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs

Abstract

We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an effective multi-orbital Hubbard model with a realistic bandstructure of NaFeAs in which Cu-doping was modeled within a rigid band approximation and compute the evolution of the spectral properties, orbital-dependent electronic mass renormalizations, and magnetic properties of NaFeAs upon doping with Cu. In addition, we perform fully charge self-consistent DFT+DMFT calculations for the long-range antiferromagnetically ordered Na(Fe,Cu)As with Cu $x=0.5$ with a real-space ordering of Fe and Cu ions. Our results reveal a crucial importance of strong electron-electron correlations and local potential difference between the Cu and Fe ions for understanding the \textbf{k}-resolved spectra of Na(Fe,Cu)As. Upon Cu-doping, we observe a strong orbital-dependent localization of the Fe $3d$ states accompanied by a large renormalization of the Fe $xy$ and $xz$/$yz$ orbitals. Na(Fe,Cu)As exhibits bad metal behavior associated with a coherence-to-incoherence crossover of the Fe $3d$ electronic states and local moments formation near a Mott metal-insulator transition (MIT). For heavily doped NaFeAs with Cu $x\sim 0.5$ we obtain a Mott insulator with a band gap of $\sim$0.3 eV characterized by divergence of the quasiparticle effective mass of the Fe $xy$ states. In contrast to this, the quasiparticle weights of the Fe $xz$/$yz$ and $e_g$ states remain finite at the MIT. The MIT occurs via an orbital-selective Mott phase to appear at Cu $x\simeq 0.375$ with the Fe $xy$ states being Mott localized. We propose the possible importance of Fe/Cu disorder to explain the magnetic properties of Cu-doped NaFeAs.

References in corpus (86)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Angle-resolved photoemission spectroscopy of the cuprate superconductors
• Maximally localized Wannier functions: Theory and applications
• Correlated Electrons in High Temperature Superconductors
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Superconductivity in Iron Compounds
• Continuous-time Monte Carlo methods for quantum impurity models
• High-temperature superconductivity in iron-based materials
• A Common Thread: the pairing interaction for the unconventional superconductors
• Nematic order in iron superconductors - who is in the driver's seat?
• Gap symmetry and structure of Fe-based superconductors
• A continuous-time solver for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Antiferromagnetic order and spin dynamics in iron-based superconductors
• Magnetism, superconductivity, and pairing symmetry in Fe-based superconductors
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Progress and perspectives on the electron-doped cuprates
• Strong Correlations and Magnetic Frustration in the High Tc Iron Pnictides
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• Correlated electronic structure of LaOFeAs
• High Temperature Superconductivity in Iron Pnictides and Chalcogenides
• Discovery of Orbital-Selective Cooper Pairing in FeSe
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Electronic correlations in the iron pnictides
• Selective Mottness as a key to iron superconductors
• Effect of magnetic frustration on nematicity and superconductivity in Fe chalcogenides
• Full orbital calculation scheme for materials with strongly correlated electrons
• Magnetism and Charge Dynamics in Iron Pnictides
• From (pi, 0) magnetic order to superconductivity with (pi, pi) magnetic resonance in Fe1.02(Te1-xSex)
• How bad metals turn good: spectroscopic signatures of resilient quasiparticles
• High - Temperature Superconductivity in Iron Based Layered Compounds
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2
• Strength of Correlations in electron and hole doped cuprates
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• Orbital-selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides K(1-x)Fe(2-y)Se2
• Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
• Low-energy microscopic models for iron-based superconductors: a review
• Fractional power-law behavior and its origin in iron-chalcogenide and ruthenate superconductors: Insights from first-principles calculations
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Anisotropy, Itineracy, and Magnetic Frustration in High-Tc Iron Pnictides
• Calculation of the exchange constants of the Heisenberg model in the plane-wave based methods using the Green's function approach
• Imaging Orbital-selective Quasiparticles in the Hund's Metal State of FeSe
• LDA+DMFT implemented with the pseudopotential plane-wave approach
• Strong Pressure Dependent Electron-Phonon Coupling in FeSe
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Formation of Hubbard-like bands as a fingerprint of strong electron-electron interactions in FeSe
• Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors
• Orbital selective pairing and superconductivity in iron selenides
• Orbital selectivity and emergent superconducting state from quasi-degenerate $s-$ and $d-$wave pairing channels in iron-based superconductors
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• Mott Transition in Multi-Orbital Models for Iron Pnictides
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Suppression of superconductivity by Neel-type magnetic fluctuations in the iron pnictides
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Competition between stripe and checkerboard magnetic instabilities in Mn-doped BaFe2As2
• Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3, FeSe and FeTe
• Mn local moments prevent superconductivity in iron-pnictides Ba(Fe 1-x Mn x)2As2
• A Mott insulator continuously connected to iron pnictide superconductors
• The gradual destruction of magnetism in the superconducting family NaFe(1-x)CoxAs
• Orbital-selective Mott phase in multiorbital models for iron pnictides and chalcogenides
• Correlation-driven topological Fermi surface transition in FeSe
• Phase diagram and physical properties of NaFe${}_{1-x}$Cu${}_x$As single crystals
• Linear-Temperature Dependence of Static Magnetic Susceptibility in LaFeAsO from Dynamical Mean-Field Theory
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Similar zone-center gaps in the low-energy spin-wave spectra of NaFeAs and BaFe2As2
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• Influence of magnetic ordering on the spectral properties of binary transition metal oxides
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Electronic structure of NaFeAs superconductor: LDA+DMFT calculations compared with ARPES experiment
• NaFe${}_{0.56}$Cu${}_{0.44}$As: A pnictide insulating phase induced by on-site Coulomb interaction
• Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS
• Microscopic origin of the linear temperature increase of the magnetic susceptibility of BaFe${}_2$As${}_2$
• Strong similarities between the local electronic structure of insulating iron pnictide and lightly doped cuprate
• Detecting sign-changing superconducting gap in LiFeAs using quasiparticle interference
• Phase diagram and neutron spin resonance of superconducting NaFe${}_{1-x}$Cu${}_x$As
• Stripe Antiferromagnetism and Disorder in the Mott Insulator NaFe${}_{1-x}$Cu${}_x$As ($x\lesssim 0.5$)
• Toward the Mott state with Magnetic Cluster Formation in Heavily Cu-Doped NaFe${}_{1-x}$Cu${}_x$As

Cited by in corpus (5)

• The drastic effect of the impurity scattering on the electronic and superconducting properties of Cu-doped FeSe
• Small to large Fermi surface transition in a single band model, using randomly coupled ancillas
• Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase Mn${}_2$GaC
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Spin dynamics in NaFeAs and NaFe${}_{0.53}$Cu${}_{0.47}$As probed by resonant inelastic X-ray scattering