Towards Systematization of Aurivillius Phases' Formula

Aurivillius structures are a family of layered perovskite that are of great importance due to the many properties they provide (ferroelectricity, dielectric ...) and the applications in which they can be used (thin films, micro-electromechanical devices, etc.); thus, the discovery of such materials can be very useful. Since their appearance, Aurivillius structures have been largely studied, but little work has focused on the systematization of the latter. The main idea of this paper is to systematize the formula of Aurivillius structures [ A m-1 B­i 2 B m O 3m+3 ], using combinatorial mathematical techniques to substitute elements in cations A and B, while taking into account the criteria of electronegativity (zero total charge) and structure (tolerance factor). Constraint propagation has been used as a key technique to significantly reduce the number of combinations and thus minimize the execution cost. The results of such a work can present a very large dataset which can be exploited into a research tool that brings a great help to researchers by providing a better visibility on chemical elements forming a potential Aurivillius structure, and thus, bringing a significant asset in the discovery of these materials.