Abstract:
Mn in the solid state (either as a pure phase or in a compound) might induce peculiar magnetic properties. Results of density functional theory (DFT) applications will be discussed for a variety of cases such as pure Mn, transition metal compounds, and oxides. Due to the localised nature of the Mn 3d-states standard approximations to DFT might be unsatisfactory in particular for describing the electronic structure, which will be discussed for some examples. Also, thermodynamic and structural properties will be discussed revealing that -in many cases- standard DFT calculations work well even for Mn compounds.