Effect of Molecular Guest Binding on the d-d Transitions of Ni of CPO-27-Ni: A Combined UV-Vis, Resonant-Valence-to-Core X-ray Emission Spectroscopy, and Theoretical Study.

We used Ni K-edge resonant-valence-to-core X-ray emission spectroscopy (RVtC-XES, also referred to as direct RIXS), an element-selective bulk-sensitive synchrotron-based technique, to investigate the electronic structure of the CPO-27-Ni metal-organic framework (MOF) upon molecular adsorption of significant molecular probes: HO, CO, HS, and NO. We compare RVtC-XES with UV-vis spectroscopy, and we show that the element selectivity of RVtC-XES is of strategic significance to observe the full set of d-d excitations in Ni, which are partially overshadowed by the low-energy π-π* transitions of the Ni ligands in standard diffuse-reflectance UV-vis experiments. Our combined RVtC-XES/UV-vis approach provides access to the whole set of d-d excitations, allowing us a complete discussion of the changes undergone by the electronic configuration of the Ni sites hosted within the MOF upon molecular adsorption.

Fermi Surface of Sr_{2}RuO_{4}: Spin-Orbit and Anisotropic Coulomb Interaction Effects.

The topology of the Fermi surface of Sr_{2}RuO_{4} is well described by local-density approximation calculations with spin-orbit interaction, but the relative size of its different sheets is not. By accounting for many-body effects via dynamical mean-field theory, we show that the standard isotropic Coulomb interaction alone worsens or does not correct this discrepancy. In order to reproduce experiments, it is essential to account for the Coulomb anisotropy.

Nature of the Mott transition in Ca2RuO4.

We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following.

Nonperturbative scaling theory of free magnetic moment phases in disordered metals.

The crossover between a free magnetic moment phase and a Kondo phase in low-dimensional disordered metals with dilute magnetic impurities is studied. We perform a finite-size scaling analysis of the distribution of the Kondo temperature obtained from a numerical renormalization group calculation of the local magnetic susceptibility for a fixed disorder realization and from the solution of the self-consistent Nagaoka-Suhl equation. We find a sizable fraction of free (unscreened) magnetic moments when the exchange coupling falls below a critical value Jc.