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

Abstract

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.

Authors:
; ;  [1];  [2];  [2]
  1. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6032 (United States) and Department of Physics, University of Tennessee, Knoxville, Tennessee 37996-1200 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
20957823
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 17; Other Information: DOI: 10.1103/PhysRevB.75.172105; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 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

Citation Formats

Suewattana, M., Singh, D. J., Fornari, M., Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6032, and Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859. Density functional calculations and analysis of the crystal structure of Pb{sub 2}P{sub 2}O{sub 7}. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.172105.
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. Density functional calculations and analysis of the crystal structure of Pb{sub 2}P{sub 2}O{sub 7}. United States. doi:10.1103/PHYSREVB.75.172105.
Suewattana, M., Singh, D. J., Fornari, M., Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6032, and Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859. Tue . "Density functional calculations and analysis of the crystal structure of Pb{sub 2}P{sub 2}O{sub 7}". United States. doi:10.1103/PHYSREVB.75.172105.
@article{osti_20957823,
title = {Density functional calculations and analysis of the crystal structure of Pb{sub 2}P{sub 2}O{sub 7}},
author = {Suewattana, M. and Singh, D. J. and Fornari, M. and Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6032 and Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.75.172105},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 17,
volume = 75,
place = {United States},
year = {Tue May 01 00:00:00 EDT 2007},
month = {Tue May 01 00:00:00 EDT 2007}
}