The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-delta pyrochlore from DFT calculations and FTIR spectroscopy
Journal article, 2012
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-delta 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737786]
augmented-wave method
oxides
conducting ca2+-doped la2zr2o7
density-functional theory
molecules
pseudopotentials
frequencies
hydrogen
vibrational
high-temperature
ab-initio
Author
N. Bork
Karinh Eurenius
University of Gothenburg
J. Rossmeisl
Christopher Knee
University of Gothenburg
T. Vegge
Journal of Applied Physics
0021-8979 (ISSN) 1089-7550 (eISSN)
Vol. 112 3Subject Categories
Chemical Sciences
DOI
10.1063/1.4737786