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Register a new userRenormalized dispersing multiplets in the spectrum of nearly Mott localized systems
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The spectrum of the strongly correlated systems usually shows resonant peaks at finite energy, with examples in the 115 Ce family which are reproduced by the dynamical mean-field theory. A similar structure has been seen recently in the orbitally selective Mott (OSM) phase of two-band model, known as doublon-holon bound state, with implications on the fate of such phase in the zero Hunds coupling limit. We show that these features can be captured with the slave-particle methods once their Hilbert space is taken into account. We use slave-spin calculations, justifiable in the limit of large dimensions, to explicitly demonstrate this and compare the results with dynamical mean-field theory.
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Satellites in electronic spectra are pure many-body effects, and their study has been of increasing interest in both experiment and theory. The presence of satellites due to plasmon excitations can be understood with simple models of electron-boson coupling. It is far from obvious how to match such a model to real spectra, where more than one kind of quasi-particle and of satellite excitation coexist. Our joint experimental and theoretical study shows that satellites in the angle-resolved photoemission spectra of the prototype simple metal aluminum consist of a superposition of dispersing and non-dispersing features. Both are due to electron-electron interaction, but the non-dispersing satellites also reflect the thermal motion of the atoms. Moreover, besides their energy dispersion, we also show and explain a strong shape dispersion of the satellites. By taking into account these effects, our first principles calculations using the GW+C approach of many-body perturbation theory reproduce and explain the experimental spectra to an unprecedented extent.
We present a quantum critical behavior of the renormalized single-particle Wannier function, calculated in the Gutzwiller correlated state near the insulator-metal transition (IMT) for cubic lattices. The wave function size and its maximum, as well as the system energy scale with increasing lattice parameter $R$ as $R^{n}$. Such scaling is interpreted as the evidence of a dominant role of the Coulomb repulsion. Relation of the insulator-metal transition lattice-parameter value $R=R_{C}$ to the original {em Mott criterion} is obtained. The method is tested by comparing our results with the exact approach for the Hubbard chain.
The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is the high-temperature $delta$ phase plutonium, which can be stabilized at room temperature by doping it with a few percent trivalent metal impurities, such as gallium or aluminum. The cubic phase Pu$_{3}$Ga, one of the plutonium-gallium intermetallic compounds, plays a key role in understanding the phase stability and phase transformation of the plutonium-gallium system. Its electronic structure might be essential to figure out the underlying mechanism that stabilizes the $delta$ phase plutonium-gallium alloy. In the present work, we studied the temperature-dependent correlated electronic states of cubic phase Pu$_{3}$Ga by means of a combination of the density functional theory and the embedded dynamical mean-field theory. We identified orbital selective 5$f$ itinerant-localized (coherent-incoherent) crossovers which could occur upon temperature. Actually, there exist two well-separated electronic coherent temperatures. The higher one is for the $5f_{5/2}$ state [$T_{text{coh}}(5f_{5/2}) approx 700$ K], while the lower one is for the $5f_{7/2}$ state [$T_{text{coh}}(5f_{7/2}) approx 100$ K]. In addition, the quasiparticle multiples which originate from the many-body transitions among the $5f^{4}$, $5f^{5}$, and $5f^{6}$ electronic configurations, decay gradually. The hybridizations between the localized 5$f$ bands and conduction bands are subdued by high temperature. Consequently, the Fermi surface topology is changed, which signals a temperature-driven electronic Lifshitz transition. Finally, the calculated linear specific heat coefficient $gamma$ is approximately 112 mJ / (mol K$^2$) at $T = 80$ K.
We address the long-standing mystery of the nonmagnetic insulating state of the intermediate valence compound SmB$_6$. Within a combination of the local density approximation (LDA) and an exact diagonalization (ED) of an effective discrete Anderson impurity model, the intermediate valence ground state with the $f$-shell occupation $langle n_{4f} rangle=5.6$ is found for the Sm atom in SmB$_6$. This ground state is a singlet, and the first excited triplet state $sim 3$ meV higher in the energy. SmB$_6$ is a narrow band insulator already in LDA, with the direct band gap of $sim 10$ meV. The electron correlations increase the band gap which now becomes indirect. Thus, the many-body effects are relevant to form the indirect band gap, crucial for the idea of ``topological Kondo insulator in SmB$_6$. Also, an actinide analog PuB$_6$ is considered, and the intermediate valence singlet ground state is found for the Pu atom. We propose that [Sm,Pu]B$_6$ belong to a new class of the intermediate valence materials with the multi-orbital ``Kondo-like singlet ground-state. Crucial role of complex spin-orbital $f^n$-$f^{n+1}$ multiplet structure differently hybridized with ligand states in such Racah materials is discussed.
We analyze the nature of Mott metal-insulator transition in multiorbital systems using dynamical mean-field theory (DMFT). The auxiliary multiorbital quantum impurity problem is solved using continuous time quantum Monte Carlo (CTQMC) and the rotationally invariant slave-boson (RISB) mean field approximation. We focus our analysis on the Kanamori Hamiltonian and find that there are two markedly different regimes determined by the nature of the lowest energy excitations of the atomic Hamiltonian. The RISB results at $Tto0$ suggest the following rule of thumb for the order of the transition at zero temperature: a second order transition is to be expected if the lowest lying excitations of the atomic Hamiltonian are charge excitations, while the transition tends to be first order if the lowest lying excitations are in the same charge sector as the atomic ground state. At finite temperatures the transition is first order and its strength, as measured e.g. by the jump in the quasiparticle weight at the transition, is stronger in the parameter regime where the RISB method predicts a first order transition at zero temperature. Interestingly, these results seem to apply to a wide variety of models and parameter regimes.
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