First-principles study of orthorhombic CdTiO3 perovskite

G. FABRICIUS; A. LÓPEZ GARCÍA

PHYSICAL REVIEW B

AMER PHYSICAL SOC

Lugar: New York; Año: 2002 vol. 66 p. 233106 - 233110

1098-0121

In this work we perform an ab initio study of the CdTiO3 perovskite in its orthorhombic phase using the 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 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 wel.