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Chinese Physics B

Numerical study of a quantum spin in an s-wave superconductor using the natural orbitals renormalization group method

Wen-Jing 文静 Zhang 张, Ru Zheng, Rong-Qiang He, Zhong-Yi Lu

Published Jul 28, 2025• 1 citation
Publisher

Abstract

Abstract In a superconductor embedded with a quantum magnetic impurity, the Kondo effect is involved, leading to the competition between the Kondo singlet phase and the superconductivity phase. By means of the natural orbitals renormalization group (NORG) method, we revisit the problem of a quantum magnetic impurity coupled with a conventional s-wave superconductor. Here we present a detailed study focusing on the impurity spin polarization and susceptibility, the Kondo screening cloud, as well as the number and structures of the active natural orbitals (ANOs). In the superconducting phase, the impurity spin is partially polarized, indicating that the impurity remains partially screened by the quantum fluctuations. Furthermore, the impurity spin susceptibility becomes divergent, resulting from the presence of residual local moment formed at the impurity site. Correspondingly, a non-integral (incomplete) Kondo cloud is formed, although the ground state is a spin doublet in this phase. In comparison, the Kondo cloud is complete in the Kondo singlet phase as expected. We also quantify the critical point, where the quantum phase transition from a Kondo singlet phase to a superconducting phase occurs, which is consistent with that in previous works. On the other hand, it is illustrated that only one ANO emerges in both quantum phases. The structures of the ANO, projected into both the real space and momentum space, are distinct in the Kondo singlet phase from that in the superconducting phase. More specifically, in the Kondo singlet phase, the ANO keeps fully active with half-occupied, and the superconducting gap has negligible influence on its structure. On the contrary, in the superconducting phase, the ANO tends to be inactive and its structure changes significantly as the superconducting gap increases. Additionally, our investigation demonstrates that the NORG method is reliable and convenient to solve the quantum impurity problems in superconductors as well, which will promote further theoretical studies on the Kondo problems in such systems using numerical methods.

DOI
10.1088/1674-1056/adf4af

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Abstract In a superconductor embedded with a quantum magnetic impurity, the Kondo effect is involved, leading to the competition between the Kondo singlet phase and the superconductivity phase. By means of the natural orbitals renormalization group (NORG) method, we revisit the problem of a quantum magnetic impurity coupled with a conventional s-wave superconductor. Here we present a detailed study focusing on the impurity spin polarization and susceptibility, the Kondo screening cloud, as well as the number and structures of the active natural orbitals (ANOs). In the superconducting phase, the impurity spin is partially polarized, indicating that the impurity remains partially screened by the quantum fluctuations. Furthermore, the impurity spin susceptibility becomes divergent, resulting from the presence of residual local moment formed at the impurity site. Correspondingly, a non-integral (incomplete) Kondo cloud is formed, although the ground state is a spin doublet in this phase. In comparison, the Kondo cloud is complete in the Kondo singlet phase as expected. We also quantify the critical point, where the quantum phase transition from a Kondo singlet phase to a superconducting phase occurs, which is consistent with that in previous works. On the other hand, it is illustrated that only one ANO emerges in both quantum phases. The structures of the ANO, projected into both the real space and momentum space, are distinct in the Kondo singlet phase from that in the superconducting phase. More specifically, in the Kondo singlet phase, the ANO keeps fully active with half-occupied, and the superconducting gap has negligible influence on its structure. On the contrary, in the superconducting phase, the ANO tends to be inactive and its structure changes significantly as the superconducting gap increases. Additionally, our investigation demonstrates that the NORG method is reliable and convenient to solve the quantum impurity problems in superconductors as well, which will promote further theoretical studies on the Kondo problems in such systems using numerical methods.
Using the natural orbitals renormalization group, we studied the problem of a localized spin-12\frac{1}{2}21​ impurity coupled to two helical liquids via the Kondo interaction in a quantum spin Hall insulator, based on the Kane-Mele model defined in a finite zigzag graphene nanoribbon. We investigated the influence of the Kondo couplings with the helical liquids on both the static and dynamic properties of the ground state. The number and distinct spatial structures of the active natural orbitals (ANOs), which play essential roles in constructing the ground-state wave function, were first analyzed. Our numerical results indicate that two ANOs emerge, equal to the number of helical liquids. Specifically, at the coupling symmetry point, both ANOs are fully active with their spatial structures being, respectively, constituted by the different helical liquids. In comparison, when deviating from the symmetry point, only one ANO remains fully active, which is dominantly constructed by the helical liquid with the larger Kondo coupling. Local screening of the impurity, described by the impurity spin polarization and susceptibility, was further studied. It shows that at the coupling symmetry point, the impurity is maximally polarized and the spin susceptibility reaches the maximum. On the contrary, the impurity tends to be screened without polarization when the Kondo couplings deviate well from the symmetry point. The Kondo screening cloud, manifested by the spin correlation between the impurity and the conduction electrons, was finally explored. It is demonstrated that the Kondo cloud is mainly formed by the helical liquid with the larger Kondo coupling to the impurity. On the other hand, the spin-orbital coupling breaks the symmetry in spatial distribution of the spin correlation, leading to anisotropy in the Kondo cloud.
The problem of two magnetic impurities in a normal metal exposes the two opposite tendencies in the formation of a singlet ground state, driven respectively by the single-ion Kondo effect with conduction electrons to screen impurity spins or the Ruderman-Kittel-Kasuya-Yosida interaction between the two impurities to directly form impurity spin singlet. However, whether the competition between these two tendencies can lead to a quantum critical point has been debated over more than two decades. Here, we study this problem by applying the newly proposed natural orbitals renormalization group method to a lattice version of the two-impurity Kondo model with a direct exchange KKK between the two impurity spins. The method allows for unbiased access to the ground state wave functions and low-lying excitations for sufficiently large system sizes. We demonstrate the existence of a quantum critical point, characterized by the power-law divergence of impurity staggered susceptibility with critical exponent $\ensuremath{\gamma}=0.60(1)$, on the antiferromagnetic side of KKK when the interimpurity distance RRR is even lattice spacing, while a crossover behavior is recovered when RRR is odd lattice spacing. These results have ultimately resolved the long-standing discrepancy between the numerical renormalization group and quantum Monte Carlo studies, confirming a link of this two-impurity Kondo critical point to a hidden particle-hole symmetry predicted by the local Fermi liquid theory.
The competition between the Kondo screening and indirect magnetic exchange in systems with two magnetic impurities coupled to a conventional sss-wave superconductor gives rise to a nontrivial ground-state phase diagram. Here, we utilize the density matrix renormalization group (DMRG) method and exploit the non-Abelian spin-SU(2) symmetry to study the phase diagram for two quantum spin-12\frac{1}{2}21​ impurities locally exchange coupled to large one-dimensional chains. The nonlocal interimpurity exchange is treated as an emergent Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling. We find qualitatively different phase diagrams for impurity spins coupled to sites with odd or even distances ddd on the chain and a partial Kondo-screened spin-doublet phase that extends over the whole range of local exchange couplings JJJ in the limit of weak superconducting pairing strength $\mathrm{\ensuremath{\Delta}}$. Our numerical DMRG studies are complemented by exact diagonalization of small (quantum-box) systems and by perturbative-in-JJJ computations of the ddd- and $\mathrm{\ensuremath{\Delta}}$-dependent RKKY interaction. It is thereby demonstrated that the specific system geometry is essential for our understanding of magnetic impurity interactions in superconducting hosts, and thus for insights into the control of quantum-state properties in nanoparticle systems and topological superconductivity.
We generalize the iterative diagonalization procedure adopted in the method of numerical renormalization group to analyze the Kondo effect in strong magnetic fields, where the density of states for itinerary electrons at the chemical potential varies discontinuously as the magnetic field changes. We first examine phases of many-body ground states in the presence of a single impurity. By investigating the change of the zzz component of total spin, $\mathrm{\ensuremath{\Delta}}{S}_{z}$, and spin-spin correlation between the impurity and conduction electrons, we find that there are three states competing for the ground state when Zeeman splitting is present. One of the states is a doublet in which the impurity spin is unscreened. The other two states are Kondo screening states with $\mathrm{\ensuremath{\Delta}}{S}_{z}=\frac{1}{2}$ and 1, in which the impurity spin is partially screened and completely screened, respectively. For Kondo systems with two impurities in strong magnetic fields, we find that the interplay between the Kondo screening effect, Rudermann-Kittel-Kasuya-Yoshida interaction, and quantum oscillations due to Landau levels determines the ground state of the system. A combination of these three factors results in different screening scenarios for different phases in which spins of two impurities can form spin-0 or spin-1 states, while impurity spins in these phases can be either screened, partially screened, or unscreened by conduction electrons. The emergence of the ground state from these competing states oscillates with the change of magnetic field, chemical potential or inter-impurity distance. This leads to quantum oscillations in magnetization and conductivity. In particular, we find extra peak structures in longitudinal conductivity that reflect changes of Kondo screening phases and are important features to be observed in experiments. Our results provide a complete characterization of phases for Kondo effect in strong magnetic fields.
Quantum impurity models are the prototypical examples of quantum many-body dynamics which manifests in their spectral and transport properties. Single channel Anderson(and Kondo model) leads to the Fermi liquid ground state in the strong coupling regime which corresponds to a stable infrared fixed point at which the quantum impurity gets completely screened by the conduction electrons. Quantum impurity models with non-trivial density of states exhibit quantum phase transition and this quantum criticality lies in the universality class of local quantum critical systems. In this paper, we report first study of the flow equation renormalization of gapped Kondo model which has gapped density of states, the gap being at the Fermi level. Flow equation renormalization group method has proved to be one of the very robust renormalization methods to study Kondo physics both in equilibrium as well as in non-equilibrium. Here we have shown that this method can also be employed to study local quantum criticality. We have calculated the flow equations for the Kondo coupling and solved them for various values of the gap parameter and we find that there is suppression of Kondo divergence as gap is increased which signifies that as gap is increased, renormalization flow goes away from the strong coupling fixed point. We have also calculated the spin susceptibility and we find that as gap is increased, susceptibility goes over to the Curie behaviour and hence confirming the renormalization flow towards the local moment fixed point.
The traditional multichannel Kondo effect takes place when several gapless metallic electronic channels interact with a localized spin-SSS impurity, with the number of channels nnn exceeding the size of the impurity spin, n>2Sn>2Sn>2S, leading to the emergence of non-Fermi liquid impurity behavior at low temperatures. Here, we show that the effect can be realized even when the electronic degrees of freedom are strongly correlated and gapped. The system under consideration consists of a single spin-12\frac{1}{2}21​ impurity coupled isotropically to nnn spin singlet superconducting channels realized by one-dimensional leads with quasi-long-range superconducting order. The competition between the Kondo and superconducting fluctuations induces multiple distinct ground states and boundary phases depending on the relative strengths of the bulk and boundary interactions. Using the Bethe Ansatz technique, we identify four regimes: an overscreened Kondo phase, a zero-mode phase, a Yu-Shiba-Rusinov (YSR) phase, and a local-moment phase with an unscreened impurity, each with its own experimental characteristic. We describe the renormalization-group flow, the excitation spectrum, and the full impurity thermodynamics in each phase. Remarkably, even in the presence of a bulk mass gap, the boundary critical behavior in the Kondo phase is governed by the same exponents as in the gapless theory with the low-energy impurity sector flowing to the SU(2)nSU(2)_nSU(2)n​ Wess-Zumino-Witten (WZW) fixed point, and the impurity entropy monotonically decreasing as a function of temperature. In both the overscreened Kondo and zero-mode phases, the residual impurity entropy is Simp(T→0)=ln⁡[2cos⁡(π/(n+2))]S_{\mathrm{imp}}(T \to 0) = \ln[2\cos(π/(n+2))]Simp​(T→0)=ln[2cos(π/(n+2))]. In the YSR and unscreened phases on the other hand the impurity entropy exhibits non-monotonic temperature dependence and is effectively free at low temperatures with Simp(T→0)=ln⁡2S_{\mathrm{imp}}(T \to 0) = \ln 2Simp​(T→0)=ln2.