Correlation effects in electronic structure of actinide monochalcogenides

We have implemented a technique for realistic electronic structure calculations of f-electron systems with moderately strong correlations. The technique is based on the dynamical mean-field theory with a perturbative treatment of effective quantum impurity problem in a spin-polarized version of the T matrix combined with the fluctuating exchange approximation (SPTF). The present many-body approach properly includes the effects of strong spin-orbit coupling. We have used this technique for the dynamic mean-field theory (DMFT) calculations of ferromagnetic (USe, UTe) and nonmagnetic (PuSe, PuTe) actinide chalcogenides. In the static limit, the local-density approximation (LDA)+U method correctly reproduces the ground-state magnetic properties of these compounds, but fails to describe their spectral properties. Dynamical correlation effects drastically improve the agreement between theoretical densities of states and experimental photoemission spectra for the systems under consideration.