Theoretical determination of the structures of CaSiO₃ perovskites

Density functional theory is used to determine the possible crystal structure of the CaSiO₃ perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.