First-principles study of orthorhombic CdTiO3 perovskite

Details First-principles study of orthorhombic CdTiO3 perovskite First-principles study of orthorhombic CdTiO3 perovskite

2002-07-23

arxiv.org/abs/cond-mat/0207541v2

Physics

Condensed Matter

Soft Condensed Matter

4 pages, 1 figure. Accepted in Physical Review B

Scientific paper

10.1103/PhysRevB.66.233106

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.

Affiliated with

Also associated with

No associations

Rating

First-principles study of orthorhombic CdTiO3 perovskite does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-principles study of orthorhombic CdTiO3 perovskite, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of orthorhombic CdTiO3 perovskite will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-469101