First-principles study of orthorhombic CdTiO3 perovskite
Abstract
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.
Turn this paper into a full lesson
ArcXiv compiles a staged curriculum from this paper: 8-12 lessons across beginner → advanced, synthesised section guides, visuals, flashcards, a quiz, exercises, and on-demand deep dives per section. Grounded in the abstract, never invented.