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

• 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
• ISSN: 1098-0121; 1550-235X
• DOI: 10.1103/PHYSREVB.75.172105

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.