Electronic structure of Li2 RuO3 studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

The electronic structure of Li2RuO3 was investigated using x-ray emission and absorption spectroscopy and by theoretical calculations employing two approaches: the local density approximation (LDA) and a combination of LDA with the cluster extension of dynamical mean-field theory (LDA+DMFT). The evolution of the spectral properties with the strength of electronic correlations is analyzed. We show that for moderate values of on-site Coulomb repulsion U and intra-atomic Hund's rule exchange JH,Li2RuO3 is in an orbital-selective strongly correlated state in the sense that a part of the t2g manifold (i.e., xz/yz) behaves as local atomic orbitals susceptible to Hubbard correlations, while the remaining (xy) orbitals must be described as bond-centered molecular orbitals. Both theoretical approaches succeed in explaining the x-ray data, and a comparison of the theoretical and experimental spectra provides a reasonable estimate of the possible correlation strength (U) and Hund's coupling (JH) in Li2RuO3. © 2015 American Physical Society1771sciescopu

Spin state crossover in Co3BO5

We have investigated the spin and oxidation states of Co in Co3BO5 using x-ray magnetic circular dichroism (XMCD) and dc magnetic susceptibility measurements. At low temperatures, XMCD experiments have been performed at the Co K-edge in Co3BO5 and Co2FeBO5 single crystals in the fully ferrimagnetically ordered phase. The Co (K-edge) XMCD signal is found to be related to the Co2+ magnetic sublattices in both compounds, providing strong experimental support for the low-spin (LS) Co3+ scenario. The paramagnetic susceptibility is highly anisotropic. An estimation of the effective magnetic moment in the temperature range 100-250 K correlates well with two Co2+ ions in the high-spin (HS) state and some orbital contribution, while Co3+ remains in the LS state. The crystal structure of the Co3BO5 single crystal has been solved in detail at the T range 296-703 K. The unit cell parameters and volume show anomalies at 500 and 700 K. The octahedral environment of the Co4 site strongly changes with heating. The generalized gradient approximation with Hubbard U correction calculations have revealed that, at low-temperatures, the system is insulating with a band gap of 1.4 eV, and the Co2+ ions are in the HS state, while Co3+ are in the LS state. At high temperatures (T > 700 K), the charge ordering disappears, and the system becomes metallic with all Co ions in 3d7 electronic configuration and HS state. © 2021 American Physical Society

Strongly canted antiferromagnetic ground state in Cu3 OH 2F4

An unique crystal structure of copper hydroxyl-fluorite, Cu3(OH)2F4, hosts the trimerized chains of both edge-sharing and corner-sharing CuO2F2 plaquettes. The results of the comprehensive study of this compound, including new synthetic route, measurements of specific heat, ac- and dc-susceptibility, pulsed field magnetization, electron spin resonance, muon spin rotation and relaxation and first principles calculations are presented. The data evidence magnetic phase transition at TC = 12.5 K into canted antiferromagnetic state which is due to antisymmetric Dzyaloshinskii-Moriya (DM) exchange interaction. No alteration of DM component stemming from the intrinsic features of the crystal lattice in Cu3(OH)2F4 results in unusually large spontaneous magnetization. At T < TC, the remanence MR constitutes significant portion of saturation magnetization MS which defines the canting angle φ = 4°. © 2018 Elsevier B.V