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

Nicolai Christian Bork, K. E. J. Eurenius, Jan Rossmeisl, C. S. Knee, Tejs Vegge

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Abstract

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
Volume112
Issue number3
Pages (from-to)033705
ISSN0021-8979
DOIs
Publication statusPublished - 2012

Bibliographical note

© 2012 American Institute of Physics

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