MLFT approach with p-d hybridization for ab initio simulations of the pre-edge XANES

Abstract Ab initio simulations of the pre-edge XAS spectra and other related resonance spectroscopies require taking into account 3d-4p hybridization on the 3d metal site. While the hybridization Hamiltonian could be parameterized on the basis of the symmetry of the system we introduce instead a set of 4p orbitals directly within the local Hamiltonian of the multiplet ligand-field approach. The maximally localized Wannier orbitals and 3d-4p hoppings are calculated then on the basis of band structure and total potential of the system. We show applicability of the method on the Fe 3 O 4 structure with the Fe ions in different coordination and charge state in a single unit cell.