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  Generalized dipole correction for charged surfaces in the repeated-slab approach

Freysoldt, C., Mishra, A., Ashton, M. W., & Neugebauer, J. (2020). Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B, 102(4): 045403. doi:10.1103/PhysRevB.102.045403.

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PhysRevB.102.045403.pdf (Publisher version), 2MB
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 Creators:
Freysoldt, Christoph1, Author           
Mishra, Arpit1, Author           
Ashton, Michael W.1, Author           
Neugebauer, Joerg2, 3, Author           
Affiliations:
1Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863342              
2Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
3Department of Theoretical Physics, University of Paderborn, D-33095 Paderborn, Germany, ou_persistent22              

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Free keywords: ITERATIONMaterials Science; Physics;
 Abstract: First-principles calculations of surfaces or two-dimensional materials with a finite surface charge invariably include an implicit or explicit compensating countercharge. We show that an ideal constant-charge counterelectrode in the vacuum region can be introduced by means of a simple correction to the electrostatic potential in close analogy to the well-known dipole correction for charge-neutral asymmetric slabs. Our generalized dipole correction accounts simultaneously for the sheet-charge electrode and the huge voltage built up between the system of interest and the counterelectrode. We demonstrate its usefulness for two prototypical cases, namely, field evaporation in the presence of huge electric fields (20 V/nm) and the modeling of charged defects at an insulator surface. We also introduce algorithmic improvements to charge initialization and preconditioning in the density functional theory algorithm that proved crucial for ensuring rapid convergence in slab systems with high electric fields.

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Language(s): eng - English
 Dates: 20202020-07-01
 Publication Status: Published in print
 Pages: 12
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.102.045403
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Project name : This work was financially supported by the BigMax network of the Max Planck Society
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: 12 Volume / Issue: 102 (4) Sequence Number: 045403 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008