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arXiv:2107.12777 · Physical review. B./Physical review. B

Spectral properties of strongly correlated multi-impurity models in the Kondo insulator regime: Emergent coherence, metallic surface states, and quantum phase transitions

Fabian Eickhoff, Frithjof B. Anders

Published Oct 4, 2021• 3 citations
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Abstract

We investigate the real-space spectral properties of strongly correlated multi-impurity arrays in the Kondo insulator regime. Employing a recently developed mapping onto an effective correlated cluster problem makes the problem accessible to the numerical renormalization group. The evolution of the spectrum as a function of cluster size and cluster site is studied. We applied the extended Lieb-Mattis theorem to predict whether the spectral function must vanish at the Fermi energy developing a true pseudogap or whether the spectral function remains finite at $\ensuremath{\omega}=0$. Our numerical renormalization group spectra confirm the predictions of the theorem and shows a metallic behavior at the surface of a cluster prevailing in arbitrary spatial dimensions. We present a conventional minimal extension of a particle-hole symmetric Anderson lattice model at $U=0$ that leads to a gapped bulk band but a surface band with mainly $f$-orbital character for weak and moderate hybridization strength. The change in the site-dependent spectra upon introducing a Kondo hole in the center of the cluster is presented as a function of the hole-orbital energy. In particular, the spectral signatures across the Kosterlitz-Thouless-type quantum phase transition from a singlet to a local moment fixed point are discussed.

DOI
10.1103/physrevb.104.165105

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We investigate the real-space spectral properties of strongly correlated multi-impurity arrays in the Kondo insulator regime. Employing a recently developed mapping onto an effective correlated cluster problem makes the problem accessible to the numerical renormalization group. The evolution of the spectrum as a function of cluster size and cluster site is studied. We applied the extended Lieb-Mattis theorem to predict whether the spectral function must vanish at the Fermi energy developing a true pseudogap or whether the spectral function remains finite at \ensuremathω=0\ensuremath{\omega}=0\ensuremathω=0. Our numerical renormalization group spectra confirm the predictions of the theorem and shows a metallic behavior at the surface of a cluster prevailing in arbitrary spatial dimensions. We present a conventional minimal extension of a particle-hole symmetric Anderson lattice model at U=0U=0U=0 that leads to a gapped bulk band but a surface band with mainly fff-orbital character for weak and moderate hybridization strength. The change in the site-dependent spectra upon introducing a Kondo hole in the center of the cluster is presented as a function of the hole-orbital energy. In particular, the spectral signatures across the Kosterlitz-Thouless-type quantum phase transition from a singlet to a local moment fixed point are discussed.
We study by Wilson numerical renormalization group the spectral properties of a two-orbital Anderson impurity model in the presence of an exchange splitting that follows either regular or inverted Hund's rules. The phase diagram contains a non-Fermi-liquid fixed point separating a screened phase, where conventional Kondo effect occurs, from an unscreened one, where the exchange splitting takes care of quenching the impurity degrees of freedom. On the Kondo screened side close to this fixed point the impurity density of states shows a narrow Kondo peak on top of a broader resonance. This narrow peak transforms in the unscreened phase into a narrow pseudogap inside the broad resonance. Right at the fixed point only the latter survives. The fixed point is therefore identified by a jump of the density of states at the chemical potential. We also consider the effect of several particle-hole symmetry-breaking terms. We show that particle-hole perturbations that simply shift the orbital energies do not wash out the fixed point, unlike those perturbations that hybridize the two orbitals. Consequently the density-of-state jump at the chemical potential remains finite even away from particle-hole symmetry. In other words, the pseudogap stays pinned at the chemical potential, although it is partially filled in. We also discuss the relevance of these results for lattice models that map onto this Anderson impurity model in the limit of large lattice coordination. Upon approaching the Mott metal-insulator transition, these lattice models necessarily enter a region with a local criticality that reflects the impurity non-Fermi-liquid fixed point. However, unlike the impurity, the lattice can get rid of the single-impurity fixed-point instability by spontaneously developing bulk coherent symmetry-broken phases, which we identify for different lattice models.
We discuss the dynamics of magnetic moments in d-wave superconductors. In particular, we focus on moments induced by doping nonmagnetic impurities into cuprates. The interaction of such moments with the Bogoliubov quasiparticles of the superconductors can be described by variants of the pseudogap Kondo model, characterized by a power-law density of states at the Fermi level. The numerical renormalization-group technique is employed to investigate this Kondo problem for realistic band structures and particle-hole asymmetries, both at zero and finite temperatures. In particular, we study the boundary quantum phase transition between the local-moment and asymmetric strong-coupling phases, and argue that this transition has been observed in recent nuclear magnetic resonance experiments. We determine the spectral properties of both phases and the location of the critical point as a function of Kondo coupling and doping, and discuss quantum-critical crossovers near this phase transition. In addition, changes in the local density of states around the impurity are calculated as functions of temperature, being relevant to scanning tunneling microscopy experiments.
We use the numerical renormalization group method to investigate the spectral properties of a single-impurity Anderson model with a gap $\ensuremath{\delta}$ across the Fermi level in the conduction-electron spectrum. For any finite $\ensuremath{\delta}>0$, at half filling the ground state of the system is always a doublet. Away from half filling a quantum phase transition (QPT) occurs as function of the gap value $\ensuremath{\delta}$, and the system evolves from the strong-coupling (SC) Kondo-type state, corresponding to $\ensuremath{\delta}<{\ensuremath{\delta}}_{C}$ toward a localized moment (LM) regime for $\ensuremath{\delta}>{\ensuremath{\delta}}_{C}$. The opening of the gap leads to the formation of one (two) bound states when the system is in the SC (LM) regime. The evolution across the QPT of their positions and the corresponding weights together with the dynamic properties of the model are investigated.
We study the competition between Kondo physics and dissipation within an Anderson model of a magnetic impurity level that hybridizes with a metallic host and is also coupled, via the impurity charge, to the displacement of a bosonic bath having a spectral density proportional to ${\ensuremath{\omega}}^{s}$. As the impurity-bath coupling increases from zero, the effective Coulomb interaction between two electrons in the impurity level is progressively renormalized from its repulsive bare value until it eventually becomes attractive. For weak hybridization, this renormalization in turn produces a crossover from a conventional spin-sector Kondo effect to a charge Kondo effect. At particle-hole symmetry, and for sub-Ohmic bath exponents 0<s<10<s<10<s<1, further increase in the impurity-bath coupling results in a continuous zero-temperature transition to a broken-symmetry phase in which the ground-state impurity occupancy ${\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{n}}_{d}$ acquires an expectation value ${⟨{\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{n}}_{d}⟩}_{0}\ensuremath{\ne}1$. The response of the impurity occupancy to a locally applied electric potential features the hyperscaling of critical exponents and $\ensuremath{\omega}∕T$ scaling that are expected at an interacting critical point. The numerical values of the critical exponents suggest that the transition lies in the same universality class as that of the sub-Ohmic spin-boson model. For the Ohmic case s=1s=1s=1, the transition is instead of Kosterlitz-Thouless type. Away from particle-hole symmetry, the quantum phase transition is replaced by a smooth crossover but signatures of the symmetric quantum critical point remain in the physical properties at elevated temperatures and/or frequencies.
Heavy-fermion or Kondo lattice materials are considered to be typical strongly correlated systems, for which mean-field approximations have shown that the Coulomb interaction increases the effective mass and narrows the band gap. In this paper, to clarify interaction effects on the electronic excitation, the spectral function of the Kondo lattice and periodic Anderson models is studied around Kondo insulators in the strong-coupling regime, by using the non-Abelian dynamical density-matrix renormalization group method and perturbation theory. Upon doping a Kondo insulator, an electronic mode emerges in the Kondo insulating gap, exhibiting the momentum-shifted magnetic dispersion relation. Although the ground-state properties are similar to those of a doped band insulator, the emergence of the electronic mode reflecting spin-charge separation of the Kondo insulator is a crucial interaction effect that allows us to regard the Kondo-insulator--metal transition as a type of Mott transition. In addition, electronic modes emerge even in the high-energy regime by doping in the periodic Anderson model. These strong-correlation effects have not been expected in conventional mean-field approximations and would bring a different perspective on heavy-fermion or Kondo lattice systems.
In this paper we consider a multi-band extension to the periodic Anderson model. We use a single site DMFT(NRG) in order to study the impact of the conduction band mediated effective hopping of the correlated electrons between the correlated orbitals onto the heavy Fermi-liquid formation. Whereas the hybridization of a single impurity model with two distinct conduction bands always adds up constructively, T_{K}\propto \exp(-\mathrm{const}\, U/(\Gamma_1+\Gamma_2)) T K ∝ exp ( − c o n s t U / ( Γ 1 + Γ 2 ) ) , we show that this does not have to be the case in lattice models, where, in remarkable contrast, also an low-energy Fermi-liquid scale T_0\propto \exp(-\mathrm{const}\, U/(\Gamma_1-\Gamma_2)) T 0 ∝ exp ( − c o n s t U / ( Γ 1 − Γ 2 ) ) can emerge due to quantum interference effects in multi-band models, where U U denotes the local Coulomb matrix element of the correlated orbitals and \Gamma_i Γ i the local hybridization strength of band i i . At high symmetry points, heavy Fermi-liquid formation is suppressed which is associated with a breakdown of the Kondo effect. This results in an asymptotically scale-invariant (i.e., power-law) spectrum of the correlated orbitals \propto|\omega|^{1/3} ∝ | ω | 1 / 3 , indicating non-Fermi liquid properties of the quantum critical point, and a small Fermi surface including only the light quasi-particles. This orbital selective Mott phase demonstrates the possibility of metallic local criticality within the general framework of ordinary single site DMFT.