PNNL

Abstract

Ab initio theoretical results for the 2p- and 3p-hole states of an Mn²? ion are reported in order to determine the importance of atomic contributions to the photoelectron spectra of bulk MnO. A combined treatment of relativity and electron correlation reveals important physical effects that have been neglected in virtually all previous work. The many-body and relativistic effects included in the atomic model are able, without any ad hoc empirical parameters, to explain most of the features of the MnO photoelectron spectra. In particular, it is not necessary to invoke charge transfer to explain the complex p-level spectra.