Abstract
A self-consistent method is presented which allows the calculation of the vibrational spectrum and thermodynamic functions associated with a clean or defective surface or interface whose structure has been determined by lattice relaxation. The method consists of an iteration between static and dynamic calculations which finds the most stable (lowest energy) structure. This is then used to determine the vibrational and thermodynamic properties. As an example, we consider the calculation of the entropy of segregation of an isovalent impurity ion (Ca 2+at the (001) surface of MgO.
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