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Journal Article

Self-Consistent Potential Correction for Charged Periodic Systems

MPS-Authors
/persons/resource/persons249427

da Silva,  M. C.
Bremen Center for Computational Materials Science, University of Bremen;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Université de Lorraine & CNRS, Laboratoire de Physique et Chimie Théoriques (LPCT);

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco/Euskal Herriko Unibertsitatea (UPV/EHU);

External Resource

https://dx.doi.org/10.1103/PhysRevLett.126.076401
(Publisher version)

https://arxiv.org/abs/2005.03378
(Preprint)

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Fulltext (public)

PhysRevLett.126.076401.pdf
(Publisher version), 745KB

Supplementary Material (public)

SupMat_final.pdf
(Supplementary material), 2MB

Citation

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.


Cite as: https://hdl.handle.net/21.11116/0000-0008-22DB-B
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.