Johannes Lischner

Johannes obtained a PhD in Physics from Cornell University in 2010. Until 2014, he was a postdoctoral researcher at the University of California in Berkeley and at Lawrence Berkeley National Laboratory. Then, he moved to Imperial College as a Royal Society University Research Fellow and was hired as a Lecturer in the Department of Materials in 2016. He is currently a Professor in Theory and Simulation of Materials and the Director of the MSc in Advanced Materials Science and Engineering. He is also Imperial’s Director of the Thomas Young Centre for Theory and Simulation of Materials.

Abstract

Accurate core electron binding energies from ab initio calculations

Abstract: X-ray photoemission spectroscopy (XPS) measures the binding energies of core levels. As these binding energies are highly sensitive to the local chemical environment, XPS is a powerful technique for gaining insights into the structure of complex materials. However, the analysis of measured XPS spectra can be challenging as it is often difficult to infer the chemical environments from the measured binding energies. To address this problem, my research group has developed accurate parameter-free modelling approaches which can predict absolute core electron binding energies of molecules, solids (both metallic and insulating) and surfaces. These approaches are based on density-functional theory and the Delta-SCF technique and often produce absolute binding energies with errors of less than 0.2 eV.

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