Journal article
Maurício Chagas da Silva, M. Lorke, B. Aradi, M. Farzalipour Tabriz, T. Frauenheim, Á. Rubio, D. Rocca, P. Deák
Physical review letters, 2020
Physical review letters, 2020
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da Silva, M. C., Lorke, M., Aradi, B., Tabriz, M. F., Frauenheim, T., Rubio, Á., … Deák, P. (2020). Self-Consistent Potential Correction for Charged Periodic Systems. Physical Review Letters.
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Silva, Maurício Chagas da, M. Lorke, B. Aradi, M. Farzalipour Tabriz, T. Frauenheim, Á. Rubio, D. Rocca, and P. Deák. “Self-Consistent Potential Correction for Charged Periodic Systems.” Physical review letters (2020).
MLA
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da Silva, Maurício Chagas, et al. “Self-Consistent Potential Correction for Charged Periodic Systems.” Physical Review Letters, 2020.
BibTeX Click to copy
@article{maur2020a,
title = {Self-Consistent Potential Correction for Charged Periodic Systems.},
year = {2020},
journal = {Physical review letters},
author = {da Silva, Maurício Chagas and Lorke, M. and Aradi, B. and Tabriz, M. Farzalipour and Frauenheim, T. and Rubio, Á. and Rocca, D. and Deák, P.}
}
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.
