Self-consistent-field studies of core-level shifts in ionic crystals. II. MgO and BeO

摘要: We have performed restricted Hartree-Fock self-consistent-field calculations on BeO and MgO clusters embedded in a point-charge field (chosen to represent the Madelung crystals) order understand better role of many contributory shifts ionization potentials which occur for atoms polar crystals. find that core levels anion shift less than would be expected by Madelung-potential arguments alone. The reasons this are discussed. Furthermore, O(1s)--valence-band energy separation is found extremely similar (as experimentally) allows an explanation experimental observation O(1s) binding approximately constant oxides. also calculate relaxation energies, effective orbital sizes, shakeup probabilities.