title: Theoretical determination of the structures of CaSiO3 perovskites.
abstract: 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.
authors.affiliation: University of Minnesota, Department of Chemical Engineering and Material Science, 421 Washington Avenue, Minneapolis, MN 55455, USA. r.caracas@gl.ciw.edu
authors.forename: Razvan
authors.initials: R
authors.lastname: Caracas
authors.forename: Renata M
authors.initials: RM
authors.lastname: Wentzcovitch
mesh_terms: D017610:Calcium Compounds / Q000737:chemistry*; D003461:Crystallography; D008956:Models, Chemical; D033362:Powder Diffraction; D012680:Sensitivity and Specificity; D017640:Silicates / Q000737:chemistry*
chemical_list: D017610:Calcium Compounds; D017640:Silicates; C031293:calcium silicate