Phys. Rev. B 66, 233106 (2002) [4 pages]First-principles study of the orthorhombic CdTiO3 perovskiteReceived 18 July 2002; published 31 December 2002 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 well. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.66.233106
DOI:
10.1103/PhysRevB.66.233106
PACS:
77.84.Dy, 61.66.-f, 71.15.Nc
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