Abstract
Methods are described for calculating the temperature dependence of lattice and defect properties of crystals based on a combination of lattice statics and dynamics. For defect thermodynamic parameters, constant pressure quantities are obtained directly, in contrast to previously-suggested approaches. Detailed results are presented for MgO and Li2O: these include the temperature dependence of the lattice energy, the total free energy, the vibrational free energy and elastic and dielectric constants. For MgO, defect formation and migration enthalpies and entropies are also discussed. Finally, results are included for the lowest index surfaces of MgO which illustrate present shortcomings of the theory.
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