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  Self-Consistent Potential Correction for Charged Periodic Systems

da Silva, M. C., Lorke, M., Aradi, B., Farzalipour Tabriz, M., Frauenheim, T., Rubio, A., et al. (2021). Self-Consistent Potential Correction for Charged Periodic Systems. Physical Review Letters, 126(7): 076401. doi:10.1103/PhysRevLett.126.076401.

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PhysRevLett.126.076401.pdf (Publisher version), 745KB
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Supplemental Material: The SM contains supporting figures, additional convergence tets and technical details of the calculations
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https://arxiv.org/abs/2005.03378 (Preprint)
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 Creators:
da Silva, M. C.1, 2, 3, 4, Author              
Lorke, M.1, Author
Aradi, B.1, Author
Farzalipour Tabriz, M.1, 5, Author
Frauenheim, T.1, 6, Author
Rubio, A.2, 3, 7, Author              
Rocca, D.4, Author
Deák, P.1, Author
Affiliations:
1Bremen Center for Computational Materials Science, University of Bremen, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Center for Free-Electron Laser Science, ou_persistent22              
4Université de Lorraine & CNRS, Laboratoire de Physique et Chimie Théoriques (LPCT), ou_persistent22              
5Max Planck Computing and Data Facility, ou_persistent22              
6Computational Science Research Center, and Computational Science and Applied Research Institute (CSAR), ou_persistent22              
7Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco/Euskal Herriko Unibertsitatea (UPV/EHU), ou_persistent22              

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 Abstract: Supercell models are often used to calculate the electronic structure of local deviations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter charge is applied to maintain overall neutrality, but the interaction of the artificially repeated charges has to be corrected, both in the total energy and in the one-electron eigenvalues and eigenstates. This becomes paramount in slab or wire calculations, where the jellium counter charge may induce spurious states in the vacuum. We present here a self-consistent potential correction scheme and provide successful tests of it for bulk and slab calculations.

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Language(s): eng - English
 Dates: 2020-11-242020-05-082021-01-282021-02-192021-02-19
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.126.076401
arXiv: 2005.03378
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 126 (7) Sequence Number: 076401 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1