Multiple scattering calculations of bonding and X-ray absorption spectroscopy of manganese oxides

We present near edge X-ray absorption spectra of manganese oxides at the Mn L-2,L-3, Mn K, and O K edges to investigate the relative sensitivity of the edges to bonding and structure. Collectively, the spectra probe local electronic structure and intermediate range crystal structure. Spin independent full multiple scattering calculations of the Mn K edge give good agreement with data above threshold and qualitatively reproduce the prepeak that is observed for each compound. We show that the apparent prepeak for MnO is not due to p-d hybridization at the Mn atom (in accordance with symmetry principles) or quadrupolar transitions but originates from multiple scattering within the fifth shell. We present spin dependent multiple scattering calculations of the O K edge and show that this edge allows for a more direct description of the 3d states than either the Mn L edge or K edge prepeak, which are complicated by multiplet effects.