Long range and surface effects on the Auger parameter: Electrostatic self-consistent polarization energy model

Computational (Tinker) and computer graphic (Molden) programs, available free of charge from the web, respectively, permit the calculation of Auger parameter shifts at the electrostatical level of theory and the graphical display of the involved atomic structures. The effects of distant cations and anions from the ion with the added positive charge may be easily investigated together with the effect of decreasing its coordination number because of its localization at the surface of the material. For such an ion, the effect of adsorbed molecules (e.g. water molecules) on the Auger parameter shift can also be calculated. An application of this method is reported for a BaCl2 crystal considering the Auger parameter shift of Ba cations in different localizations.