Travaly, Y.
Vanderbilt, D
Gonze, Xavier
[UCL]
Using a first-principle approach, we investigate the C 1s core-level shifts of poly(ethylene terephthalate). The geometrical structure of the polymer is first fully relaxed, then the C 1s core-level shifts are obtained using an approach that includes core-hole relaxation. We compute shifts without geometry relaxation of the excited system, as well as with this relaxation, and find that one of the relative core-level shifts is affected by as much as 0.7 eV by this choice. We compare our ab initio core-level shifts with experimental x-ray photoelectron spectroscopy measurements.
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Bibliographic reference |
Travaly, Y. ; Vanderbilt, D ; Gonze, Xavier. Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy. In: Physical review. B, Condensed matter and materials physics, Vol. 61, no. 11, p. 7716-7721 (2000) |
Permanent URL |
http://hdl.handle.net/2078.1/43647 |