Imperial College London
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ProfessorJohannesLischner

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 9949j.lischner

 
 
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Location

 

342Bessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Kahk:2021:10.1021/acs.jpclett.1c02380,
author = {Kahk, JM and Michelitsch, GS and Maurer, RJ and Reuter, K and Lischner, J},
doi = {10.1021/acs.jpclett.1c02380},
journal = {Journal of Physical Chemistry Letters},
pages = {9353--9359},
title = {Core electron binding energies in solids from periodic all-electron delta-self-consistent-field calculations},
url = {http://dx.doi.org/10.1021/acs.jpclett.1c02380},
volume = {12},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Theoretical calculations of core electron binding energies are required for the interpretation of experimental X-ray photoelectron spectra, but achieving accurate results for solids has proven difficult. In this work, we demonstrate that accurate absolute core electron binding energies in both metallic and insulating solids can be obtained from periodic all-electron Δ-self-consistent-field (ΔSCF) calculations. In particular, we show that core electron binding energies referenced to the valence band maximum can be obtained as total energy differences between two (N – 1)-electron systems: one with a core hole and one with an electron removed from the highest occupied valence state. To achieve convergence with respect to the supercell size, the analogy between localized core holes and charged defects is exploited. Excellent agreement between calculated and experimental core electron binding energies is found for both metals and insulators, with a mean absolute error of 0.24 eV for the systems considered.
AU  - Kahk,JM
AU  - Michelitsch,GS
AU  - Maurer,RJ
AU  - Reuter,K
AU  - Lischner,J
DO  - 10.1021/acs.jpclett.1c02380
EP  - 9359
PY  - 2021///
SN  - 1948-7185
SP  - 9353
TI  - Core electron binding energies in solids from periodic all-electron delta-self-consistent-field calculations
T2  - Journal of Physical Chemistry Letters
UR  - http://dx.doi.org/10.1021/acs.jpclett.1c02380
UR  - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000704299000023&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
UR  - https://pubs.acs.org/doi/10.1021/acs.jpclett.1c02380
VL  - 12
ER  -
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