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.
Caracas
Razvan
R
University of Minnesota, Department of Chemical Engineering and Material Science, 421 Washington Avenue, Minneapolis, MN 55455, USA. r.caracas@gl.ciw.edu
Wentzcovitch
Renata M
RM
D017610:Calcium Compounds / Q000737:chemistry*; D003461:Crystallography; D008956:Models, Chemical; D033362:Powder Diffraction; D012680:Sensitivity and Specificity; D017640:Silicates / Q000737:chemistry*
D017610:Calcium Compounds; D017640:Silicates; C031293:calcium silicate