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Register a new userOrbital-dependent correlations in PuCoGa$_5$
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Added by
Walber Hugo De Brito
Publication date
2017
fields
Physics
and research's language is
English
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We investigate the normal state of the superconducting compound PuCoGa$_5$ using the combination of density functional theory (DFT) and dynamical mean field theory (DMFT), with the continuous time quantum Monte Carlo (CTQMC) and the vertex-corrected one-crossing approximation (OCA) as the impurity solvers. Our DFT+DMFT(CTQMC) calculations suggest a strong tendency of Pu-5$f$ orbitals to differentiate at low temperatures. The renormalized 5$f_{5/2}$ states exhibit a Fermi-liquid behavior whereas one electron in the 5$f_{7/2}$ states is at the edge of a Mott localization. We find that the orbital differentiation is manifested as the removing of 5$f_{7/2}$ spectral weight from the Fermi level relative to DFT. We corroborate these conclusions with DFT+DMFT(OCA) calculations which demonstrate that 5$f_{5/2}$ electrons have a much larger Kondo scale than the 5$f_{7/2}$.
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PuCoGa$_5$ has emerged as a prototypical heavy-fermion superconductor, with its transition temperature ($T_csimeq18.5$ K) being the highest amongst such materials. Nonetheless, a clear description as to what drives the superconducting pairing is still lacking, rendered complicated by the notoriously intricate nature of plutoniums 5$f$ valence electrons. Here, we present a detailed $^{69,71}$Ga nuclear quadrupole resonance (NQR) study of PuCoGa$_5$, concentrating on the systems normal state properties near to $T_c$ and aiming to detect distinct signatures of possible pairing mechanisms. In particular, the quadrupole frequency and spin-lattice relaxation rate were measured for the two crystallographically inequivalent Ga sites and for both Ga isotopes, in the temperature range 1.6 K - 300 K. No evidence of significant charge fluctuations is found from the NQR observables. On the contrary, the low-energy dynamics is dominated by anisotropic spin fluctuations with strong, nearly critical, in-plane character, which are effectively identical to the case of the sister compound PuCoIn$_5$. These findings are discussed within the context of different theoretical proposals for the unconventional pairing mechanism in heavy-fermion superconductors.
We have measured the temperature dependence and magnitude of the superfluid density $rho_{rm s}(T)$ via the magnetic field penetration depth $lambda(T)$ in PuCoGa$_5$ (nominal critical temperature $T_{c0} = 18.5$ K) using the muon spin rotation technique in order to investigate the symmetry of the order parameter, and to study the effects of aging on the superconducting properties of a radioactive material. The same single crystals were measured after 25 days ($T_c = 18.25$ K) and 400 days ($T_c = 15.0$ K) of aging at room temperature. The temperature dependence of the superfluid density is well described in both materials by a model using d-wave gap symmetry. The magnitude of the muon spin relaxation rate $sigma$ in the aged sample, $sigmapropto 1/lambda^2proptorho_s/m^*$, where $m^*$ is the effective mass, is reduced by about 70% compared to fresh sample. This indicates that the scattering from self-irradiation induced defects is not in the limit of the conventional Abrikosov-Gorkov pair-breaking theory, but rather in the limit of short coherence length (about 2 nm in PuCoGa$_5$) superconductivity.
We have measured X-ray magnetic circular dichroism (XMCD) spectra at the Pu $M_{4,5}$ absorption edges from a newly-prepared high-quality single crystal of the heavy fermion superconductor $^{242}$PuCoGa$_{5}$, exhibiting a critical temperature $T_{c} = 18.7~{rm K}$. The experiment probes the vortex phase below $T_{c}$ and shows that an external magnetic field induces a Pu 5$f$ magnetic moment at 2 K equal to the temperature-independent moment measured in the normal phase up to 300 K by a SQUID device. This observation is in agreement with theoretical models claiming that the Pu atoms in PuCoGa$_{5}$ have a nonmagnetic singlet ground state resulting from the hybridization of the conduction electrons with the intermediate-valence 5$f$ electronic shell. Unexpectedly, XMCD spectra show that the orbital component of the $5f$ magnetic moment increases significantly between 30 and 2 K; the antiparallel spin component increases as well, leaving the total moment practically constant. We suggest that this indicates a low-temperature breakdown of the complete Kondo-like screening of the local 5$f$ moment.
We present core level non-resonant inelastic x-ray scattering (NIXS) data of the heavy fermion compounds CeCoIn$_5$ and CeRhIn$_5$ measured at the Ce $N_{4,5}$-edges. The higher than dipole transitions in NIXS allow determining the orientation of the $Gamma_7$ crystal-field ground-state orbital within the unit cell. The crystal-field parameters of the Ce$M$In$_5$ compounds and related substitution phase diagrams have been investigated in great detail in the past; however, whether the ground-state wavefunction is the $Gamma_7^+$ ($x^2,-,y^2$) or $Gamma_7^-$ ($xy$ orientation) remained undetermined. We show that the $Gamma_7^-$ doublet with lobes along the (110) direction forms the ground state in CeCoIn$_5$ and CeRhIn$_5$. For CeCoIn$_5$, however, we find also some contribution of the first excited state crystal-field state in the ground state due to the stronger hybridization of 4$f$ and conduction electrons, suggesting a smaller $alpha^2$ value than originally anticipated from x-ray absorption. A comparison is made to the results of existing density functional theory plus dynamical mean-field theory calculations.
Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties, orbital-dependent band renormalizations, and Fermi surface of the tetragonal phase of bulk FeS. We perform a direct structural optimization of the $P_4/nmm$ crystal structure of paramagnetic FeS, with respect to the lattice constant $a$ and the internal coordinate $z_mathrm{S}$ of atom S. Our results show an anomalous sensitivity of the electronic structure and magnetic properties of FeS to fine details of its crystals structure. Upon expansion of the lattice volume, we observe a remarkable change of the electronic structure of FeS which is associated with a complete reconstruction of the Fermi surface topology (Lifshitz transition). This behavior is ascribed to a correlation-induced shift of the Van Hove singularity associated with the Fe $t_2$ orbitals at the $M$ point across the Fermi level. The Lifshitz phase transition is accompanied by a significant growth of local magnetic moments and emergence of strong orbital-selective correlations. It is seen as a pronounced anomaly (`kink) in the total energies upon expansion of the lattice, associated with a remarkable enhancement of compressibility. This behavior is accompanied by an orbital-dependent formation of local moments, a crossover from itinerant to localized orbital-selective moment behavior of the Fe $3d$ electrons. While exhibiting weak effective mass enhancement of the Fe $3d$ states $m^*/m sim 1.3-1.4$, correlation effects reveal a strong impact on a position of the Van Hove singularity at the $M$ point, implying a complex interplay between electronic correlations and band structure effects in FeS.
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