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

Journal Article · Tue May 01 00:00:00 EDT 2007 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.75.172105· OSTI ID:20957823

Suewattana, M; Singh, D J; Fornari, M ^[1]

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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)

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.

• OSTI ID: 20957823
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 75, Issue 17; Other Information: DOI: 10.1103/PhysRevB.75.172105; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

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