Local atomic ordering in BaTaO2N studied by neutron pair distribution function analysis and density functional theory

Katharine Page, Matthew W. Stoltzfus, Young Il Kim, Thomas Proffen, Patrick M. Woodward, Anthony K. Cheetham, Ram Seshadri

Research output: Contribution to journalArticlepeer-review

99 Scopus citations

Abstract

The local structure and oxygen/nitrogen ordering of the high permittivity perovskite BaTaO2N has been studied using a combination of neutron total scattering and density functional electronic structure calculations. Although the average structure as revealed by neutron diffraction Rietveld analysis is cubic Pm3̄m with no evidence of O/N ordering, the local structure as revealed by pair distribution function analysis of the total neutron scattering appears to favor a cis configuration of the TaO 4N2 polyhedra with small Ta displacements toward the N atoms. Density functional calculations similarly suggest that the cis TaO 4N2 polyhedron is more stable than the corresponding trans variant.

Original languageEnglish
Pages (from-to)4037-4042
Number of pages6
JournalChemistry of Materials
Volume19
Issue number16
DOIs
StatePublished - Aug 7 2007
Externally publishedYes

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