Analytic continuation by averaging Pad\'e approximants

The ill-posed analytic continuation problem for Green's functions and self-energies is investigated by revisiting the Pad\'{e} approximants technique. We propose to remedy the well-known problems of the Pad\'{e} approximants by performing an average of several continuations, obtained by varying the number of fitted input points and Pad\'{e} coefficients independently. The suggested approach is then applied to several test cases, including Sm and Pr atomic self-energies, the Green's functions of the Hubbard model for a Bethe lattice and of the Haldane model for a nano-ribbon, as well as two special test functions. The sensitivity to numerical noise and the dependence on the precision of the numerical libraries are analysed in detail. The present approach is compared to a number of other techniques, i.e. the non-negative least-square method, the non-negative Tikhonov method and the maximum entropy method, and is shown to perform well for the chosen test cases. This conclusion holds even when the noise on the input data is increased to reach values typical for quantum Monte Carlo simulations. The ability of the algorithm to resolve fine structures is finally illustrated for two relevant test functions.Comment: 10 figure

Lattice dynamics of palladium in the presence of electronic correlations

We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results for ground state properties (equilibrium lattice parameter and bulk modulus) and the experimentally measured phonon spectra. We demonstrate that at temperatures $T \lesssim 20~K$ the phonon frequency in the vicinity of the Kohn anomaly, $\omega_{T1}({\bf q}_{K})$, strongly decreases. This is in contrast to DFT where this frequency remains essentially constant in the whole temperature range. Apparently correlation effects reduce the restoring force of the ionic displacements at low temperatures, leading to a mode softening.Comment: minor revision

Electron correlations in Mnx_xGa1−x_{1-x}As as seen by resonant electron spectroscopy and dynamical mean field theory

After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an experimental and theoretical study of the valence electron spectrum of Mn-doped GaAs. The experimental data are obtained through the differences between off- and on-resonance photo-emission data. The theoretical spectrum is calculated by means of a combination of density-functional theory in the local density approximation and dynamical mean-field theory (LDA+DMFT), using exact diagonalisation as impurity solver. Theory is found to accurately reproduce measured data, and illustrates the importance of correlation effects. Our results demonstrate that the Mn states extend over a broad range of energy, including the top of the valence band, and that no impurity band splits off from the valence band edge, while the induced holes seem located primarily around the Mn impurity.Comment: 5 pages, 4 figure

Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe

By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the $3d$ orbitals of $E_g$ and $T_{2g}$ symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly-interacting impurity levels. We demonstrate that, as a result of this, in Fe the $T_{2g}$ orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the $E_g$ states the Heisenberg picture breaks down, since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbour coupling indicates that the interactions among $E_g$ states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin.Comment: 5 pages, 4 figure

Layer-resolved magnetic exchange interactions of surfaces of late 3d elements: effects of electronic correlations

We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density functional theory and dynamical mean-field theory. All studied systems have a pronounced tendency to ferromagnetism both for bulk and surface atoms. The presence of narrow-band surface states is shown to enhance the magnetic moment as well as the exchange couplings. The most interesting results were obtained for the Fe surface where the atoms have a tendency to couple antiferromagnetically with each other. This interaction is relatively small, when compared to interlayer ferromagnetic interaction, and strongly depends on the lattice parameter. Local correlation effects are shown to lead to strong changes of the overall shape of the spectral functions. However, they seem to not play a decisive role on the overall picture of the magnetic couplings studied here. We have also investigated the influence of correlations on the spin and orbital moments of the bulk-like and surface atoms. We found that dynamical correlations in general lead to enhanced values of the orbital moment.Comment: 13 pages, 12 figure

Measurement invariance of the Satisfaction with Life Scale by sexual orientation

The Satisfaction with Life Scale (SWLS) has shown strong evidence of reliability, validity, and gender invariance, and there is some evidence of invariance across age, culture, and educational levels. So far, invariance across sexual orientation has not been studied, despite the number of works that relate well-being to sexual orientation. The SWLS should be invariant across sexual orientation to be able to compare group means. This study aimed to explore the invariance of the SWLS across sexual orientation. A non-probabilistic sample with 553 Spanish adults (208 males, 345 females; 212 heterosexuals, 182 gays, and 138 bisexuals among other sexual orientations) participated in a survey. We tested a one-factor model using confirmatory factor analysis. We tested the configural, metric, and scalar invariance of the factorial structure of the SWLS across sexual orientation with heterosexual, lesbian/gay, and bisexual groups. According to our results, the Spanish version of the SWLS shows scalar invariance across sexual orientations, allowing a valid comparison between sexual minority and heterosexual people. Moreover, in our sample, lesbian/gay and bisexual participants obtained lower scores in life satisfaction than heterosexual participants. Bisexual people obtained the lowest score in well-being compared with the other groups. Implications related to the importance of checking instrument invariance before comparing mean differences between groups are discussed.info:eu-repo/semantics/publishedVersio