Thesis defense of Kira Deltenre

hopping parameters, we used the density functional theory. By introducing a splitting between the Mn 3d bands induced by correlations, we obtained a band gap. The projections to the atomic orbitals revealed [...] revealed that the valence band is formed by Te 5p bands while the conduction band consists of Mn 3d and Mn 4s contributions. To combine electronic and magnetic degrees of freedom, we calculated the Green’s [...] Green’s function and the spin expection values for a one-band Kondo-Hubbard model describing the Mn 3d electrons with the dynamical mean field theory and the numerical renormalization group method. We measured …