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We have investigated the dynamical magnetic properties of the V-based kagome stibnite compounds by combining the ab-initio calculated magnetic parameters of a spin Hamiltonian like inter-site exchange parameters, magnetocrystalline anisotropy and site projected magnetic moments, with full-fledged simulations of atomistic spin-dynamics. Our calculations reveal that in addition to a ferromagnetic order along the [001] direction, the system hosts a complex landscape of magnetic configurations comprised of commensurate and incommensurate spin-spirals along the [010] direction. The presence of such chiral magnetic textures may be the key to solve the mystery about the origin of the experimentally observed inherent breaking of the C6 rotational symmetry- and the time-reversal symmetry., Comment: Accepted In Physical Review B

The V-based kagome systems AV3Sb5 (A = Cs, Rb and K) are unique by virtue of the intricate interplay of non-trivial electronic structure, topology and intriguing fermiology, rendering them to be a playground of many mutually dependent exotic phases like charge-order and superconductivity. Despite numerous recent studies, the interconnection of magnetism and other complex collective phenomena in these systems has yet not arrived at any conclusion. Using first-principles tools, we demonstrate that their electronic structures, complex fermiologies and phonon dispersions are strongly influenced by the interplay of dynamic electron correlations, non-trivial spin-polarization and spin-orbit coupling. An investigation of the first-principles-derived inter-site magnetic exchanges with the complementary analysis of q-dependence of the electronic response functions and the electron-phonon coupling indicate that the system conforms as a frustrated spin-cluster, where the occurrence of the charge-order phase is intimately related to the mechanism of electron-phonon coupling, rather than the Fermi-surface nesting., Comment: Accepted in Physical Review Letters

The complex electronic structure of metallic ferromagnets is determined by a balance between exchange interaction, electron hopping leading to band formation, and local Coulomb repulsion. The interplay between the respective terms of the Hamiltonian is of fundamental interest, since it produces most, if not all, of the exotic phenomena observed in the solid state. By combining high energy and temporal resolution in femtosecond time-resolved X-ray absorption spectroscopy with ab initio time-dependent density functional theory we analyze the electronic structure in fcc Ni on the time scale of these interactions in a pump-probe experiment. We distinguish transient broadening and energy shifts in the absorption spectra, which we demonstrate to be caused by electron repopulation and correlation-induced modifications of the electronic structure, respectively. Importantly, the theoretical description of this experimental result hence requires to take the local Coulomb interaction into account, revealing a temporal interplay between band formation, exchange interaction, and Coulomb repulsion.

Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrier concentration is a tool to obtain high-temperature superconducting phases. In manganites, doping results in exotic physics such as insulator-metal transitions (IMT), colossal magnetoresistance (CMR), orbital- or charge-ordered (CO) or charge-disproportionate (CD) states. In most oxides, antiferromagnetic order and charge-disproportionation are asssociated with insulating behavior. Here we report the realization of a unique physical state that can be induced by Mo doping in LaFeO$_3$: the resulting metallic state is a site-selective Mott insulator where itinerant electrons evolving in low-energy Mo states coexist with localized carriers on the Fe sites. In addition, a local breathing-type lattice distortion induces charge disproportionation on the latter, without destroying the antiferromagnetic order. A state, combining antiferromangetism, metallicity and CD phenomena is rather rare in oxides and may be of utmost significance for future antiferromagnetic memory devices., Comment: 8 pages, 4 figures

Using local density approximation plus dynamical mean-field theory (LDA+DMFT), we have computed the valence band photoelectron spectra of highly popular multiferroic BiFeO$_{3}$. Within DMFT, the local impurity problem is tackled by exact diagonalization (ED) solver. For comparison, we also present result from LDA+U approach, which is commonly used to compute physical properties of this compound. Our LDA+DMFT derived spectra match adequately with the experimental hard X-ray photoelectron spectroscopy (HAXPES) and resonant photoelectron spectroscopy (RPES) for Fe 3$d$ states, whereas the other theoretical method that we employed failed to capture the features of the measured spectra. Thus, our investigation shows the importance of accurately incorporating the dynamical aspects of electron-electron interaction among the Fe 3$d$ orbitals in calculations to produce the experimental excitation spectra, which establishes BiFeO$_{3}$ as a strongly correlated electron system. The LDA+DMFT derived density of states (DOSs) exhibit significant amount of Fe 3$d$ states at the energy of Bi lone-pairs, implying that the latter is not as alone as previously thought in the spectral scenario. Our study also demonstrates that the combination of orbital cross-sections for the constituent elements and broadening schemes for the calculated spectral function are pivotal to explain the detailed structures of the experimental spectra.

We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA+DMFT (local density approximation/generalized gradient approximation + dynamical mean field theory) approach. The effective impurity model arising in the DMFT is solved by using the spin-polarized T-matrix fluctuation-exchange (SPTF) solver for CeN compound, and the Hubbard I (HI) solver for CeP, CeAs, CeSb, and CeBi. For all the addressed compounds the calculated spectral properties are in reasonable agreement with measured photoelectron spectra at high binding energies. At low binding energies the HI approximation does not manage to capture the Kondo-like peak observed for several of the Ce-pnictides. Nevertheless, the calculated lattice constants are in a good agreement with available experimental data, showing that the such a peak does not play a major role on the bonding properties. Furthermore, the HI calculations are compared to a simpler treatment of the Ce 4f electron as core-like in LDA/GGA for CeP, CeAs, CeSb, and CeBi, and the two approaches are found to give similar results., Comment: 7 pages, 8 figures