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Register a new userInfluence of Hunds exchange and spin-orbit coupling on spectral properties of fcc-Ce: DFT+DMFT study
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Spectral properties of fcc-Ce have been calculated in frames of modern DFT+DMFT method with Hybridization expansion CT-QMC solver. The influence of Hunds exchange and spin-orbit coupling (SOC) on spectral properties of Ce were investigated. SOC is responsible for the shape of spectra near the Fermi level and Hunds exchange interaction doesnt change the obtained spectra and can be neglected.
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An Anderson model for a magnetic impurity in a two-dimensional electron gas with bulk Rashba spin-orbit interaction is solved using the numerical renormalization group under two different experimental scenarios. For a fixed Fermi energy, the Kondo temperature T_K varies weakly with Rashba coupling alpha, as reported previously. If instead the band filling is low and held constant, increasing alpha can drive the system into a helical regime with exponential enhancement of T_K. Under either scenario, thermodynamic properties at low temperatures T exhibit the same dependences on T/T_K as are found for alpha = 0. Unlike the conventional Kondo effect, however, the impurity exhibits static spin correlations with conduction electrons of nonzero orbital angular momentum about the impurity site. We also consider a magnetic field that Zeeman splits the conduction band but not the impurity level, an effective picture that arises under a proposed route to access the helical regime in a driven system. The impurity contribution to the systems ground-state angular momentum is found to be a universal function of the ratio of the Zeeman energy to a temperature scale that is not T_K (as would be the case in a magnetic field that couples directly to the impurity spin), but rather is proportional to T_K divided by the impurity hybridization width. This universal scaling is explained via a perturbative treatment of field-induced changes in the electronic density of states.
Dynamics of magnetic moments near the Mott metal-insulator transition is investigated by a combined slave-rotor and Dynamical Mean-Field Theory solution of the Hubbard model with additional fully-frustrated random Heisenberg couplings. In the paramagnetic Mott state, the spinon decomposition allows to generate a Sachdev-Ye spin liquid in place of the collection of independent local moments that typically occurs in the absence of magnetic correlations. Cooling down into the spin-liquid phase, the onset of deviations from pure Curie behavior in the spin susceptibility is found to be correlated to the temperature scale at which the Mott transition lines experience a marked bending. We also demonstrate a weakening of the effective exchange energy upon approaching the Mott boundary from the Heisenberg limit, due to quantum fluctuations associated to zero and doubly occupied sites.
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using the molecular dynamic method with modified embedded atom model (MEAM). The LDA+U+SO (Local Density Approximation with explicit inclusion of Coulomb and spin-orbital interactions) method in matrix invariant form was applied to describe correlation effects in Pu with these types of defects. The calculations show that both vacancies and interstitials give rise to local moments in $f$-shell of Pu in good agreement with experimental data for annealed Pu. Magnetism appears due to destroying of delicate balance between spin-orbital and exchange interactions.
We have investigated the temperature (T)-dependent evolution of electronic structures and magnetic properties of an itinerant ferromagnet SrRuO3, employing the combined scheme of the density functional theory and the dynamical mean-field theory (DFT+DMFT). The inclusion of finite dynamical correlation effects beyond the DFT well describes not only the incoherent hump structure observed in the photoemission experiment but also the T-dependent magnetic properties in accordance with experiments. We have shown that the magnetization of SrRuO3 evolves with the Stoner behavior below the Curie temperature (Tc), reflecting the weak itinerant ferromagnetic behavior, but the local residual magnetic moment persists even above Tc, indicating the local magnetic moment behavior. We suggest that the ferromagnetism of SrRuO3 has dual nature of both weak and local moment limits, even though the magnetism of SrRuO3 is more itinerant than that of Fe.
We investigate the 5d transition metal oxide BaOsO$_3$ within a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), using a matrix-product-state impurity solver. BaOsO$_3$ has 4 electrons in the t$_{2g}$ shell akin to ruthenates but stronger spin-orbit coupling (SOC) and is thus expected to reveal an interplay of Hunds metal behavior with SOC. We explore the paramagnetic phase diagram as a function of SOC and Hubbard interaction strengths, identifying metallic, band (van-Vleck) insulating and Mott insulating regions. At the physical values of the two couplings we find that BaOsO$_3$ is still situated inside the metallic region and has a moderate quasiparticle renormalization $m^*/m approx 2$; consistent with specific heat measurements. SOC plays an important role in suppressing electronic correlations (found in the vanishing SOC case) through the splitting of a van-Hove singularity (vHs) close to the Fermi energy, but is insufficient to push the material into an insulating van-Vleck regime. In spite of the strong effect of SOC, BaOsO$_3$ can be best pictured as a moderately correlated Hunds metal.
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