Electronic configuration, splitting energies, and crystal field strength for Mn in LaMnO3
This thesis is a theoretical study of the electronic configurations of manganese in LaMnO3 . The crystal field splitting energies of the Mn ions are calculated from Roothaan-Hartree-Fock wavefunctions. A simplified approximation to the Roothaan- Hartree-Fock wavefunctions is developed. The spin-orbit splitting energies are calculated from those approximations. The splitting energies are used along with Tanabe-Sagano diagrams to identify the relative importance of the electronic interactions with neighboring ions as compared to the interactions between Mn electrons. This comparison is then utilized to identify the ground-state electronic configuration of the Mn ions in LaMnO3 .