Atomic many-body effects for the p-shell photoelectron spectra of transition metals.

Comment on "Atomic many-body effects for the p-shell photoelectron spectra of transition metals".

Effects of covalency on the p-shell photoemission of transition metals: MnO

The effect of the solid-state environment for an Mn cation in MnO on the Mn 2pand 3p-shell x-ray photoemission spectra XPS has been investigated using ab initio relativistic wave functions for an embedded MnO6 cluster model of MnO. These wave functions include many-body effects due to the angular momentum coupling and recoupling of the open-shell electrons. They also include the covalent mixing...

Ligand-field effects for the 3p photoelectron spectra of Cr2O3

A major reason for the departure of core level X-ray photoelectron spectra ~XPS! of transition metal cations in oxides from the predictions of atomic models is shown to arise from ligand field splittings in the initial state of photoemission. This splitting often leads to a change in the spatial degeneracy of the initial state but the consequences of this for XPS have not been explicitly identi...

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  A second-order approximation to the Faddeev-Watson-Lovelace treatment of the rearrangement channel is used in a three-body scattering cross sections. In this formalism, the Three-body wave function is expressed by three coupled integral equations, the Faddeev equations, which contian the two-body (off-shell) transition amplitudes, and proved the uniqueness of their solutions. This amplitude c...

Coulomb interaction in oxygen p - shell in LDA + U method and its influence on calculated spectral and magnetic properties of transition metal oxides

Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (Up) has comparable order of magnitude with the value of Coulomb interaction on dorbitals of transition metal atom (Ud). We investigate the effect of taking into account Coulomb correlations in oxygen p-shell in addition to the correlations in the transition met...