most citedSelf-interaction error induces spurious charge transfer artefacts in core-level simulations of x-ray photoemission and absorption spectroscopy of metal-organic interfaces

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cond-mat.mtrl-sci2021★ 1 cited

Self-interaction error induces spurious charge transfer artefacts in core-level simulations of x-ray photoemission and absorption spectroscopy of metal-organic interfaces

Samuel J. Hall, Benedikt P. Klein, Reinhard J. Maurer

First principles simulation of x-ray photoemission spectroscopy (XPS) is an important tool in the challenging interpretation and assignment of XPS data of metal-organic interfaces.…