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.
|Original language||English (US)|
|Number of pages||6|
|Journal||Acta Crystallographica Section B: Structural Science|
|State||Published - Dec 1 2006|