科研之友
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摘要
Electron energy-loss near-edge structure/x-ray absorption near-edge structure spectra of O-K edge for Li4Ti5O12 and Li7Ti5O12 have been calculated by the first-principles projector augmented wave method. The calculated spectra for various O sites in large Li32Ti40O96 and Li56Ti40O96 supercells with realistic site occupancies have two peaks in a lower energy region and three peaks in a higher energy region. The features of the averaged spectra of the two systems are consistent with recent experimental observations.
- 出版日期2012-12-12
