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Register a new userCorrelation effects in CaCu3Ru4O12
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We have investigated the electronic structure of CaCu3Ru4O12 and LaCu3Ru4O12 using soft x-ray photoelectron and absorption spectroscopy together with band structure and cluster configuration interaction calculations. We found the Cu to be in a robust divalent ionic state while the Ru is more itinerant in character and stabilizes the metallic state. Substitution of Ca by La predominantly affects the Ru states. We observed strong correlation effects in the Cu 3d states affecting the valence band line shape considerably. Using resonant photoelectron spectroscopy at the Cu L3 edge we were able to unveil the position of the Zhang-Rice singlet states in the one-electron removal spectrum of the Cu with respect to the Ru-derived metallic bands in the vicinity of the chemical potential.
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We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model, solve it by using finite-temperature exact diagonalization method and compare the calculated one-particle spectral functions with the LDA+$U$ densities of states. In contrast to Mn/CuN and Fe/CuN, the cobalt system tends to form the electronic excitations at the Fermi level. Based on the calculated magnetic response functions, the relative relaxation times for the magnetic moments of impurity orbitals are estimated. To study the effect of the dynamical correlations on the exchange interaction in nanoclusters, we solve the two-impurity Anderson model for the Mn dimer on the CuN surface. It is found that the experimental exchange interaction can be well reproduced by employing $U$=3 eV, which is two times smaller than the value used in static mean-field LDA+$U$ calculations. This suggests on important role of dynamical correlations in the interaction between adatoms on a surface.
Topological insulators have become one of the most active research areas in condensed matter physics. This article reviews progress on the topic of electronic correlations effects in the two-dimensional case, with a focus on systems with intrinsic spin-orbit coupling and numerical results. Topics addressed include an introduction to the noninteracting case, an overview of theoretical models, correlated topological band insulators, interaction-driven phase transitions, topological Mott insulators and fractional topological states, correlation effects on helical edge states, and topological invariants of interacting systems.
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the spectral density moved from the Fermi energy to Hubbard bands. However the system is not on the edge of metal insulator-transition because increase of the Coulomb interaction parameter value from $U$=4.0 eV to $U$=5.0 eV did not result in insulator state. Correlations affect different d-orbitals not in the same way. $t_{2g}$ states ($xz,yz$ and $x^2-y^2$ orbitals) have higher energy due to crystal filed splitting and are nearly half-filled. Their spectral functions have pseudogap with Fermi energy position on the higher sub-band slope. Lower energy $e_g$ set of d-orbitals ($3z^2-r^2$ and $xy$) have significantly larger occupancy values with typically metallic spectral functions.
We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition. In spite of the considerably smaller V-O-V bond angle in CaVO3 the LDA+DMFT spectra of the two systems for energies E<E_F are very similar, their quasiparticle parts being almost identical. The calculated spectrum for E>E_F shows more pronounced, albeit still small, differences. This is in contrast to earlier theoretical and experimental conclusions, but in good agreement with recent bulk-sensitive photoemission and x-ray absorption experiments.
We report angle-resolved photoemission spectroscopy and first-principles numerical calculations for the band structure evolution of the 3d heavy-fermion compound CaCu3Ru4O12. Below 200 K, we observed an emergent hybridization gap between the Cu 3d electron-like band and the Ru 4d hole-like band and the resulting flat band features near the Fermi energy centered around the Brillouin zone corner. Our results confirm the non-Kondo nature of CaCu3Ru4O12, in which the Cu 3dxy electrons are less correlated and not in the Kondo limit. Comparison between theory and experiment also suggests that other mechanism such as nonlocal interactions or spin fluctuations beyond the local dynamical mean-field theory may be needed in order to give a quantitative explanation of the peculiar properties in this material.
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