Non-local corrections to dynamical mean-field theory from the two-particle self-consistent method

Theoretical methods that are accurate for both short-distance observables and long-wavelength collective modes are still being developed for the Hubbard model. Here, we benchmark against published diagrammatic quantum Monte Carlo results an approach that combines local observables from dynamical mean-field theory (DMFT) with the two-particle self-consistent theory (TPSC). This method (TPSC+DMFT) is relevant for weak to intermediate interaction, satisfies the local Pauli principle and allows us to compute a spin susceptibility that satisfies the Mermin-Wagner theorem. The DMFT double occupancy determines the spin and charge vertices through local spin and charge sum rules. The TPSC self-energy is also improved by replacing its local part with the local DMFT self-energy. With this method, we find improvements for both spin and charge fluctuations and for the self-energy. We also find that the accuracy check developed for TPSC is a good predictor of deviations from benchmarks. TPSC+DMFT can be used in regimes where quantum Monte Carlo is inaccessible. In addition, this method paves the way to multi-band generalizations of TPSC that could be used in advanced electronic structure codes that include DMFT.Comment: 15 pages, 19 figures. Changes from v1: added reference

An Improved Two-Particle Self-Consistent Approach

The two-particle self-consistent approach (TPSC) is a method for the one-band Hubbard model that can be both numerically efficient and reliable. However, TPSC fails to yield physical results deep in the renormalized classical regime of the bidimensional Hubbard model where the spin correlation length becomes exponentially large. We address the limitations of TPSC with improved approaches that we call TPSC+ and TPSC+SFM. In this work, we show that these improved methods satisfy the Mermin-Wagner theorem and the Pauli principle. We also show that they are valid in the renormalized classical regime of the 2D Hubbard model, where they recover a generalized Stoner criterion at zero temperature in the antiferromagnetic phase. We discuss some limitations of the TPSC+ approach with regards to the violation of the f-sum rule and conservation laws, which are solved within the TPSC+SFM framework. Finally, we benchmark the TPSC+ and TPSC+SFM approaches for the one-band Hubbard model in two dimensions and show how they have an overall better agreement with available diagrammatic Monte Carlo results than the original TPSC approach

Spin Hall conductivity in the Kane-Mele-Hubbard model at finite temperature

The Kane-Mele model is known to show a quantized spin Hall conductivity at zero temperature. Including Hubbard interactions at each site leads to a quantum phase transition to an XY antiferromagnet at sufficiently high interaction strength. Here, we use the two-particle self-consistent approach (TPSC), which we extend to include spin-orbit coupling, to investigate the Kane-Mele-Hubbard model at finite temperature and half-filling. TPSC is a weak to intermediate coupling approach capable of calculating a frequency- and momentum-dependent self-energy from spin and charge fluctuations. We present results for the spin Hall conductivity and correlation lengths for antiferromagnetic spin fluctuations for different values of temperature, spin-orbit coupling and Hubbard interaction. The vertex corrections, which here are analogues of Maki-Thompson contributions, show a strong momentum dependence and give a large contribution in the vicinity of the phase transition at all temperatures. Their inclusion is necessary to observe the quantization of the spin Hall conductivity for the interacting system in the zero temperature limit. At finite temperature, increasing the Hubbard interaction leads to a decrease of the spin Hall conductivity. This decrease can be explained by band-gap renormalization from scattering of electrons on antiferromagnetic spin fluctuations.Comment: 11 pages, 8 figure

Analysis of the magnetic and magnetocaloric properties of ALaFeMnO<SUB>6</SUB> (A = Sr, Ba, and Ca) double perovskites

International audienceIn previous studies, we have reported that double perovskite La2NiMnO6 presents non-negligible potential for room temperature magnetocaloric tasks. With the aim of improving even further the cooling performances and the working temperature range of double perovskites, we report the magnetic and magnetocaloric properties of La2MnFeO6 and ALaMnFeO6 (A = Sr, Ba, and Ca) compounds. X-ray diffraction and Rietveld refinement show that La2MnFeO6 (LMFO) and CaLaMnFeO6 (CLMFO) samples crystallize in an orthorhombic structure with the P n m a space group. However, a rhombohedral structure with the R 3 ? C space group is obtained for BaLaMnFeO6 (BLMFO) and SrLaMnFeO6 (SLMFO) samples. Substituting La by Ba or Sr in LMFO leads to a clear increase of the Curie temperature (Tc) compared to LMFO from 150 K for BLMFO up to 350 K for SLMFO. Moreover, CLMFO shows the smallest Tc down to 70 K. Ferromagnetic-like behavior is observed for SLMFO and BLMFO, while CLMFO's magnetism resembles that of LMFO. A clear connection between the structural parameters and the magnetic properties of these doped LMFO samples is unveiled as the highest Tc and the largest magnetization are observed for SLMFO which also shows bond angles closest to 180° and the smallest bond lengths, thus optimizing the superexchange interaction. The partial substitution of Sr for La leads, in fact, to a significant magnetocaloric effect over a wide operating temperature range extending beyond 300 K. For some optimal growth conditions, its entropy change varies slowly over an unusually large temperature range, which is of clear interest from a practical point of view