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

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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 (001) MgO surface (low-energy electron diffraction, electron-energy-loss spectroscopy, and x-ray photoemission spectroscopy). The simplest model incorporating the feature of charge enhancement, a modified rigid-ion model, is used in the present work to study the dynamical and thermodynamic properties of this surface. The results are compared with available experimental data.