Octahedral tilting and ferroelectricity in RbANb2O7 (A = Bi, Nd) from first principles

The effects of octahedral tilting of RbANb(2)O(7) (A = Bi, Nd) compounds was studied using density-functional theory. In this compound, the structural phase transition was correlated with two octahedral tilting modes (a-a-c(0) tilting and a(0)a(0)c(+) tilting), and the magnitude of the octahedral tilting mode was analyzed in the optimized structure. The theoretical results correlated well with the recent experimental results on the ferroelectricity of RbBiNb2O7. The hybrid improper ferroelectricity resulting from the coupling of two octahedral tilting modes and off-center displacement mode was analyzed by group theory and symmetry mode analysis. The detailed relationship of the tilting modes to the structural phase transition and the detailed physical properties of ferroelectricity are also presented.