Calculation of strain and polarization fields at the surface of MgO crystals. Breathing shell model

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Abstract
The strain and polarization fields associated with an (001) surface of MgO have been calculated within the lattice statics approximation. A central force shell model was used to describe the interionic potential, and isotropic shell deformation effects are included to account for the Cauchy breakdown in MgO. This breathing shell model has already excelled in describing the phonon spectrum of MgO. It is found that there are strong distortions in the first ten layers of the slab in addition to a small bulk contraction. The bulk contraction, a consequence of the shell breathing, contributes a term to the surface energy which is independent of the slab thickness.