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

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 Fe3O4 structure with the Fe ions in different coordination and charge state in a single unit cell.