Gutzwiller density functional calculations of the electronic structure of FeAs-based superconductors: Evidence for a three-dimensional Fermi surface

The electronic structures of FeAs-compounds strongly depend on the Fe-As bonding, which can not be described successfully by the local density approximation (LDA). Treating the multi-orbital fluctuations from $ab$-$initio$ by LDA+Gutzwiller method, we are now able to predict the correct Fe-As bond-length, and find that Fe-As bonding-strength is 30% weaker, which will explain the observed soft phonon. The bands are narrowed by a factor of 2, and the $d_{3z^2-r^2}$ orbital is pushed up to cross the Fermi level, forming 3-dimensional Fermi surfaces, which suppress the anisotropy and the ($pi,pi$) nesting. The inter-orbital Hunds coupling $J$ rather than $U$ plays crucial roles to obtain these results.

Evidence for the band broadening across the ferromagnetic transition in Cr$_{1/3}$NbSe$_2$

The electronic structure of Cr$_{1/3}$NbSe$_2$ is studied via optical spectroscopy. We observe two low-energy interband transitions in the paramagnetic phase, which split into four peaks as the compound enters the ferromagnetic state. The band structure calculation indicates the four peaks are interband transitions to the spin up Cr e$_g$ states. We show that the peak splitting below the Curie temperature is emph{not} due to the exchange splitting of spin up and down bands, but directly reflects a band broadening effect in Cr-derived states upon the spontaneous ferromagnetic ordering.