Dynamical mean field methods are used to calculate the phase diagram, many-body density of states, relative orbital occupancy and Fermi surface shape for a realistic model of $LaNiO_3$-based superlattices. The model is derived from density functional
band calculations and includes oxygen orbitals. The combination of the on-site Hunds interaction and charge-transfer between the transition metal and the oxygen orbitals is found to reduce the orbital polarization far below the levels predicted either by band structure calculations or by many-body analyses of Hubbard-type models which do not explicitly include the oxygen orbitals. The findings indicate that heterostructuring is unlikely to produce one band model physics and demonstrate the fundamental inadequacy of modeling the physics of late transition metal oxides with Hubbard-like models.
Inclusion of correlation effects affects quantitatively the agreement with experiment as far as the value of energy shift and the level of doping is concerned, and our original statement that nesting at ($pi$,0) can be responsible for magnetic behavior of FeTe is hereby reinstated.
We report spectroscopic ellipsometry measurements of the anisotropy of the interband transitions parallel and perpendicular to the planes of (LaTiO3)n(LaAlO3)5 multilayers with n = 1-3. These provide direct information about the electronic structure
of the two-dimensional (2D) 3d^1 state of the Ti ions. In combination with LDA+U calculations, we suggest that 2D confinement in the TiO2 slabs lifts the degeneracy of the t_{2g} states leaving only the planar d_xy orbitals occupied. We outline that these multilayers can serve as a model system for the study of the t_{2g} 2D Hubbard model.
When either electron or hole doped at concentrations $xsim 0.1$, the LaOFeAs family displays remarkably high temperature superconductivity with T$_c$ up to 55 K. In the most energetically stable $vec Q_M = (pi,pi)$ antiferromagnetic (AFM) phase compr
ised of tetragonal-symmetry breaking alternating chains of aligned spins, there is a deep pseudogap in the Fe 3d states centered at the Fermi energy, and very strong magnetophonon coupling is uncovered. Doping (of either sign) beyond $x sim 0.1$ results in Fe 3d heavy mass carriers ($m^*sim 4-8$) with a large Fermi surface. Calculated Fe-Fe transverse exchange couplings $J_{ij}(R)$ reveal that exchange coupling is strongly dependent on the AFM symmetry and Fe-As distance.
