First-principles study of orthorhombic CdTiO3 perovskite

TL;DR

This study uses first-principles calculations to analyze the orthorhombic phase of CdTiO3 perovskite, confirming its structure and accurately predicting electric field gradients consistent with experimental data.

Contribution

It provides a detailed ab-initio analysis of CdTiO3's structure and electric field gradients, validating computational models against experimental results.

Findings

Excellent agreement of EFG with experimental PAC data

Point charge model accurately predicts EFG under volume changes

Clarification of the crystal structure of 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.