Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 20, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/20/4/045006
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Funding
- New Energy and Industrial Technology Development Organization (NEDO)
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Spectral features of Mn K-edge x-ray absorption near-edge structure (XANES) for Li2MnO3 were calculated using the first-principles full projector augmented wave method with the general gradient approximation plus U method. We demonstrated that the U parameter affects the spectral features in the pre-edge region while it does not affect those in the major absorption region. From the comparison with the experimental spectra and those of reference compounds, we showed that the spectral features of Mn K-edge XANES and the differences in the valence state can be reproduced well.
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