Theoretical study of p–d hybridization in Co perovskite

Abstract

Abstract The real-space recursion method and unrestricted Hartree–Fock approximation have been applied to calculate the density of states of various Co perovskite, CeCoO 3 , SrCoO 3 and Sr 1− x Ce x CoO 3 . We have studied the magnetically ordered states of these Co perovskites in an enlarged double cell, and find its various magnetic structures due to the occupancy of 3d band and its interaction with neighboring Co ions. In this study, we have studied the p–d hybridization of the three Co perovskites, we find t 2g electrons are localized and the flat e g band is responsible for the itinerant behavior, and although the rare earth elements itself contribute little to the DOS at the Fermi energy, the DOS at Fermi energy and the magnetic moment changed consequently because of different valence of Co ions in these compounds and p–d hybridization effect is very important.