Abstract
Oxygen K-electron energy loss near edge structures (ELNES) of monoclinic, tetragonal, andcubic HfO2 were calculated by the first-principles full-potential augmented plane wave plus local orbitals(APW+lo) method. By considering the relativistic effect as well as the core-hole effect in thecalculation, the experimental oxygen K ELNES was successfully reproduced. The first,second, third, and fourth peaks originate from oxygen p components hybridized with Hfd-eg,d-t2g, s, and p components, respectively. It was found that the spectral differencesamong the polymorphs are mainly caused by the local structure of the Hf in thecrystal.
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