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Theoretical Mn K-edge XANES for Li2MnO3: DFT + U study.
- Source :
- Modelling & Simulation in Materials Science & Engineering; Jun2012, Vol. 20 Issue 4, p1-9, 9p
- Publication Year :
- 2012
-
Abstract
- Spectral features of MnK-edge x-ray absorption near-edge structure (XANES) for Li<subscript>2</subscript>MnO<subscript>3</subscript> 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 MnK-edge XANES and the differences in the valence state can be reproduced well. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09650393
- Volume :
- 20
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- Modelling & Simulation in Materials Science & Engineering
- Publication Type :
- Academic Journal
- Accession number :
- 75352755
- Full Text :
- https://doi.org/10.1088/0965-0393/20/4/045006