Theoretical structure factors for selected oxides and their effects in high-resolution electron-microscope (HREM) images

Structure-factor (X-ray and electron) calculations and high-resolution electron-microscope image simulations are used to evaluate charge redistribution effects.

Fitting valence charge densities at a crystal surface

A method is reported for the parameterization of bulk charge density exploiting density functional calculations which can be used to generate an improvement over a neutral atom model.