Abstract
The free energy of compounds can be theoretically obtained as a function oftemperature, pressure and chemical potentials by a combination of a first principlesmethod including phonon calculations and statistical approaches using clusterexpansion and Monte Carlo simulations. The information is quite useful in ceramicscience and engineering since experimental data are not abundantly available.As an example of phonon calculations, results for graphite in comparisonto diamond are presented. The free energy difference among polymorphs ofGa2O3 is shown as a function of temperature as well. Theoretical calculations ofx-ray absorption near edge structures (XANES) and electron energy loss nearedge structures (ELNES) are also demonstrated. Proper inclusion of thecore–hole effect is mandatory in the calculation. For 3d transition elementL2,3 XANES/ELNES, a configuration interaction approach to take account of the correlationamong the core–hole and the excited electron satisfactorily reproduces experimentalspectra. As an example, results for Mn-doped ZnO are shown.
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