13 research outputs found
First-principles study of orthorhombic CdTiO3 perovskite
In this work we perform an ab-initio study of CdTiO3 perovskite in its
orthorhombic phase using FLAPW method. Our calculations help to decide between
the different cristallographic structures proposed for this perovskite from
X-Ray measurements. We compute the electric field gradient tensor (EFG) at Cd
site and obtain excellent agreement with available experimental information
from a perturbed angular correlation (PAC) experiment. We study EFG under an
isotropic change of volume and show that in this case the widely used "point
charge model approximation" to determine EFG works quite well.Comment: 4 pages, 1 figure. Accepted in Physical Review