Effect of charge deformation and geometric relaxation on the dynamics and the thermodynamic properties of the MgO (001) surface. II. Shell models

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Abstract
Model calculations by Martin and Bilz have indicated that a slight enhancement of effective surface charges may largely account for recent observations on the static MgO(001) surface (low-energy electron diffraction, electron-energy-loss spectroscopy, x-ray-photoemission spectroscopy). In the present work we use some of the modified shell models, proposed by Martin and Bilz, to study the dynamical and thermodynamic properties of this surface. The results are discussed in the light of available experimental data and of earlier theoretical results.