Electronic structure and x-ray-absorption near-edge structure of amorphous Zr-oxide and Hf-oxide thin films: A first-principles study
- Authors
- Kim, SsungKwan; Kim, Yangsoo; Hong, Jongin; Tanaka, Isao; No, Kwangsoo
- Issue Date
- Apr-2005
- Publisher
- AMER INST PHYSICS
- Citation
- JOURNAL OF APPLIED PHYSICS, v.97, no.7
- Journal Title
- JOURNAL OF APPLIED PHYSICS
- Volume
- 97
- Number
- 7
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/43708
- DOI
- 10.1063/1.1884268
- ISSN
- 0021-8979
1089-7550
- Abstract
- 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-alpha method, the authors simulated the films with (Zr4O17)(-18) and (Hf4O18)(-20) clusters. The O-Zr and O-Hf 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. (C) 2005 American Institute of Physics.
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