Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy

Travaly, Y.;Vanderbilt, D;Gonze, Xavier
(2000) Physical review. B, Condensed matter and materials physics — Vol. 61, n° 11, p. 7716-7721 (2000)

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Abstract
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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Travaly, Y., Vanderbilt, D., & Gonze, X. (2000). Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy. Physical review. B, Condensed matter and materials physics, 61(11), 7716-7721. https://doi.org/10.1103/PhysRevB.61.7716 (Original work published 2000)