The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy

Publication: Research - peer-reviewJournal article – Annual report year: 2012

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A combined density functional theory and Fourier transform infrared spectroscopy study of the structure and specific site preference of protons and hydrides in the pyrochlore Sm1.92Ca0.08Sn2O7-δ is presented. Two protonic sites of particular high stability are identified, both located on O(1) oxygen atoms closely associated with a Ca dopant. Further, the unexpected presence of Ho hydride defects in undoped, oxygen deficient Sm2Sn2O7 is reported. Finally, the stretching frequencies and relative intensities for these and other sites are calculated. The main features of the Fourier transform infrared spectra are hereby resolved.

Original languageEnglish
JournalJournal of Applied Physics
Publication date2012
Volume112
Issue3
Pages033705
ISSN0021-8979
DOIs
StatePublished

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© 2012 American Institute of Physics

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