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We present a detailed analysis of the one-electron physics of the actinides. Various linear muffin-tin orbital basis sets are analyzed in order to determine a robust bare Hamiltonian for the actinides. The hybridization between f and spd states is compared with the f-f hopping in order to understand the Anderson-like and Hubbard-like contributions to itineracy in the actinides. We show that both contributions decrease strongly as one moves from the light actinides to the heavy actinides, while the Anderson-like contribution dominates in all cases. A real-space analysis of the band structure shows that nearest-neighbor hopping dominates the physics in these materials. Finally, we discuss the implications of our results to the delocalization transition as a function of atomic number across the actinide series.

We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.# by Oldenbourg Wissenschaftsverlag, München

We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.

No abstract