Physics – Condensed Matter – Materials Science
Scientific paper
2005-04-05
Physics
Condensed Matter
Materials Science
Modified contact details, and acknowledgments
Scientific paper
10.1103/PhysRevB.72.085107
Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal properties are also inferred from the elastic properties. A decrease of the sound velocity (and thus, of the Debye temperature) with the atomic mass of the B ion is observed. Static and dynamical atomic charges are obtained to quantify the degree of covalency/ionicity. A large anomalous contribution to the dynamical charge is observed for Hf, Zr, and specially for Ti. It is attributed to the hybridization between occupied $2p$ states of oxygen and unoccupied d states of the B cation. The analysis based on Mulliken population and deformation charge integrated in the Voronoi polyhedra indicates that the ionicity of these pyrochlores increases in the order Sn--Ti--Hf--Zr. The charge deformation contour plots support this assignment.
Artacho Emilio
Pruneda Jose M.
No associations
LandOfFree
First-principles study of structural, elastic, and bonding properties of pyrochlores 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 structural, elastic, and bonding properties of pyrochlores, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of structural, elastic, and bonding properties of pyrochlores will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-575405