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Jan Kuneš

Publications and source records attributed to Jan Kuneš.

28 records · Page 2Linked to original sources

Excitonic dispersion of the intermediate-spin state in LaCoO$_3$ revealed by resonant inelastic X-ray scattering

More than 50 years ago the electron-hole attraction was proposed to drive narrow gap semiconductors or semimetals to a new phase, the excitonic insulator. The experimental proof of its existence in bulk materials remains elusive. In strongly correlated insulators, the proximity of the excitonic insulator phase is reflected by the presence of dispersive electron-hole excitations with a small gap above a singlet ground state. Recently, such an excitation spectrum was proposed to be realized in perovskite oxide LaCoO$_3$. In this Letter we use Co $L_3$-edge resonant inelastic X-ray scattering to put this proposal to experimental test.

cond-mat.str-el↗

Suppression and revival of long-range ferromagnetic order in the multiorbital Fermi-Hubbard model

By means of dynamical mean-field theory allowing for complete account of SU(2) rotational symmetry of interactions between spin-1/2 particles, we observe a strong effect of suppression of ferromagnetic order in the multiorbital Fermi-Hubbard model in comparison with a widely used restriction to density-density interactions. In the case of orbital degeneracy, we show that the suppression effect is the strongest in the two-orbital model (with effective spin $S_{\rm eff}=1$) and significantly decreases when considering three orbitals ($S_{\rm eff}=3/2$), thus magnetic ordering can effectively revive for the same range of parameters, in agreement with arguments based on vanishing of quantum fluctuations in the limit of classical spins ($S_{\rm eff}\to\infty$). We analyze a connection to the double-exchange model and observe high importance of spin-flip processes there as well.

cond-mat.str-el↗

Competing phases in a model of Pr-based cobaltites

Motivated by the physics of Pr-based cobaltites, we study the effect of the external magnetic field in the hole-doped two-band Hubbard model close to instabilities toward the excitonic condensation and ferromagnetic ordering. Using the dynamical mean-field theory we observe a field-driven suppression of the excitonic condensate. The onset of a magnetically ordered phase at the fixed chemical potential is accompanied by a sizable change of the electron density. This leads us to predict that Pr$^{3+}$ abundance increases on the high-field side of the transition.

cond-mat.str-el↗

DFT+DMFT study on soft moment magnetism and covalent bonding in SrRu$_2$O$_6$

Dynamical mean-field theory is used to study the three orbital model of the $d^3$ compound SrRu$_2$O$_6$ both with and without explicitly including the O-$p$ states. Depending on the size of the Hund's coupling $J$, at low to intermediate temperatures we find solutions corresponding to Mott or correlated covalent insulator. The latter can explain the experimentally observed absence of Curie susceptibility in the paramagnetic phase. At high temperatures a single phase with smoothly varying properties is observed. SrRu$_2$O$_6$ provides an ideal system to study the competition between the local moment physics and covalent bonding since both effects are maximized, while spin-orbit interaction is found to play a minor role.

cond-mat.str-el↗

LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds

We present a computational study of 2$p$ core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M$_2$O$_3$ (M=V, Cr, Fe) using a theoretical framework based on the local-density approximation (LDA) $+$ dynamical mean-field theory (DMFT). We find a very good description of the fine spectral features, which improves considerably over the conventional cluster model. We analyze the role of the non-local screening and its relationship to the long-range magnetic order and the lattice geometry. Our results reveal the potential of the present method for the analysis and interpretation of the modern high-energy-resolution experiments.

cond-mat.str-el↗

Numerical calculation of spectral functions of the Bose-Hubbard model using B-DMFT

We calculate the momentum dependent spectral function of the Bose-Hubbard model on a simple cubic lattice in three dimensions within the bosonic dynamical mean-field theory (B-DMFT). The continuous-time quantum Monte Carlo method is used to solve the self-consistent B-DMFT equations together with the maximum entropy method for the analytic continuation to real frequencies. Results for weak, intermediate, and strong interactions are presented. In the limit of weak and strong interactions very good agreement with results obtained by perturbation theory is found. By contrast, at intermediate interactions the results differ significantly, indicating that in this regime perturbative methods fail do describe the dynamics of interacting bosons.

cond-mat.quant-gas↗

Low-temperature properties of single-crystal CrB$_{2}$

We report the low-temperature properties of $^{11}$B-enriched single-crystal CrB$_{2}$ as prepared from high-purity Cr and B powder by a solid-state reaction and optical float zoning. The electrical resistivity, $ρ_{\rm xx}$, Hall effect, $ρ_{\rm xy}$, and specific heat, $C$, are characteristic of an exchange-enhanced Fermi liquid ground state, which develops a slightly anisotropic spin gap $Δ\approx 220\,{\rm K}$ below $T_{\rm N}=88\,{\rm K}$. This observation is corroborated by the absence of a Curie dependence in the magnetization for $T\to0$ reported in the literature. Comparison of $C$ with $dρ_{\rm xx}/dT$, where we infer lattice contributions from measurements of VB$_2$, reveals strong antiferromagnetic spin fluctuations with a characteristic spin fluctuation temperature $T_{\rm sf}\approx 257\,{\rm K}$ in the paramagnetic state, followed by a pronounced second-order mean-field transition at $T_{\rm N}$, and unusual excitations around $\approx T_{\rm N}/2$. The pronounced anisotropy of $ρ_{\rm xx}$ above $T_{\rm N}$ is characteristic of an easy-plane anisotropy of the spin fluctuations consistent with the magnetization. The ratio of the Curie-Weiss to the N$\acute{\rm{e}}$el temperatures, $f=-Θ_{\rm CW}/T_{\rm N}\approx 8.5$, inferred from the magnetization, implies strong geometric frustration. All physical properties are remarkably invariant under applied magnetic fields up to $14\,\,{\rm T}$, the highest field studied. In contrast to earlier suggestions of local-moment magnetism our study identifies CrB$_{2}$ as a weak itinerant antiferromagnet par excellence with strong geometric frustration.

cond-mat.str-el↗

Improved Green's Function Measurement for Hybridization Expansion Quantum Monte Carlo

We present an algorithm for measurement of the Green's function in the hybridization expansion continuous-time quantum Monte-Carlo based on continuous estimators. Compared to the standard method, the present algorithm has similar or better accuracy with improvement notable especially at low perturbation orders and high frequencies. The resulting statistical noise is weakly correlated so high-accuracy data for the numerical analytical continuation can be produced.

cond-mat.str-el↗

Doping dependence of spin fluctuations and electron correlations in iron pnictides

Doping dependence of the spin fluctuations and the electron correlations in the effective five-band Hubbard model for iron pnictides is investigated using the fluctuation-exchange approximation. For a moderate hole doping, we find a dominant low-energy spin excitation at Q=(π,0), which becomes critical at low temperature. The low-energy spin excitations in the heavily hole-doped region are characterized by weak Q dependence. The electron doping leads to an appearance of a pseudogap in spin excitation spectrum. Correspondingly, the NMR-1/T1 relaxation rate is strongly enhanced on the hole-doped side and suppressed on the electron-doped side of the phase diagram. This behavior can be to large extent understood by systematic changes of the Fermi-surface topology.

cond-mat.supr-con↗

Phase diagram and Gap anisotropy in Iron-Pnictide Superconductors

Using the fluctuation-exchange (FLEX) approximation we study an effective five-band Hubbard model for iron-pnictide superconductors obtained from the first-principles band structure. We preclude deformations of the Fermi surface due to electronic correlations by introducing a static potential, which mimics the effect of charge relaxation. Evaluating the Eliashberg equation for various dopings and interaction parameters, we find that superconductivity can sustain higher hole than electron doping. Analyzing the symmetry of the superconducting order parameter we observe clear differences between the hole and electron doped systems. We discuss the importance of the pnictogen height for superconductivity. Finally, we dissect the pairing interaction into various contributions, which allows us to clarify the relationship between the superconducting transition temperature and the proximity to the anti-ferromagnetic phase.

cond-mat.supr-con↗