Theoretical study of atomic structure of solid solution Al$_{1-x}$Sc$_{x}$N

The features of atomic structure of Al$_{1-x}$Sc$_{x}$N in the whole Sc concentration were studied using ab initio DFT approach. The possible segregation of AlN and ScN phases in a solid solution was investigated and results were compared with available reference data. Close agreement between theoretical models and experimental structures of phases investigated has been pointed out.