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Electronic structure and x-ray-absorption near-edge structure of amorphous Zr-oxide and Hf-oxide thin films: A first-principles study

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5 Author(s)
Kim, SungKwan ; Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305701 Korea ; Kim, Yangsoo ; Hong, Jongin ; Tanaka, Isao
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First-principles calculations were performed on the electronic structure and x-ray-absorption near-edge structure (XANES) of amorphous Zr-oxide and Hf-oxide thin films. Using the discrete variational X-α method, the authors simulated the films with (Zr4O17)-18 and (Hf4O18)-20 clusters. The OZr and OHf bonds were found to have different characteristics along the bond orientation. By comparing the experimental and calculated XANES, we analyze the absorption mechanism of amorphous Zr-oxide and Hf-oxide thin films for energies up to 10 eV above the O K edge.

Published in:

Journal of Applied Physics  (Volume:97 ,  Issue: 7 )