Abstract
A methodology is presented, which reduces the number of site-occupancy configurations tobe calculated when modelling site disorder in solids, by taking advantage of the crystalsymmetry of the lattice. Within this approach, two configurations are considered equivalentwhen they are related by an isometric operation; a trial list of possible isometrictransformations is provided by the group of symmetry operators in the parent structure,which is used to generate all configurations via atomic substitutions. We haveadapted the equations for configurational statistics to operate in the reducedconfigurational space of the independent configurations. Each configuration in this space ischaracterized by its reduced energy, which includes not only its energy but also acontribution from its degeneracy in the complete configurational space, via an entropicterm. The new computer program SOD (site-occupancy disorder) is presented,which performs this analysis in systems with arbitrary symmetry and any size ofsupercell. As a case study we use the distribution of cations in iron antimony oxideFeSbO4, where we also introduce some general considerations for the modelling of site-occupancydisorder in paramagnetic systems.
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