Density functional calculations and analysis of the crystal structure of Pb{sub 2}P{sub 2}O{sub 7}

Density functional calculations of the atomic coordinates in crsytalline lead pyrophosphate (Pb{sub 2}P{sub 2}O{sub 7}) are reported. These calculations yield atomic positions differing from a prior x-ray refinement by up to 0.2 A ring . The main difference is a change in the orientation of the (P{s...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2007-05, Vol.75 (17)
Main Authors: Suewattana, M., Singh, D. J., Fornari, M., Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6032, Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DISTRIBUTION FUNCTIONS
ELECTRONIC STRUCTURE
LATTICE PARAMETERS
LEAD
LEAD COMPOUNDS
OXYGEN IONS
PHOSPHATES
X RADIATION
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Density functional calculations of the atomic coordinates in crsytalline lead pyrophosphate (Pb{sub 2}P{sub 2}O{sub 7}) are reported. These calculations yield atomic positions differing from a prior x-ray refinement by up to 0.2 A ring . The main difference is a change in the orientation of the (P{sub 2}O{sub 7}){sup 4-} units to bring certain O ions closer to Pb. An analysis of the resulting structure in terms of pair distribution functions is presented. These show that the most significant changes are in the local Pb coordination. The electronic structure is not significantly affected by the change in crystal structure.
ISSN:1098-0121
1550-235X
DOI:10.1103/PHYSREVB.75.172105