Self-consistent potential correction for charged periodic systems
Materials Science
2021-02-24 v2
Abstract
Supercell models are often used to calculate the electronic structure of local perturbations 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.
Keywords
Cite
@article{arxiv.2005.03378,
title = {Self-consistent potential correction for charged periodic systems},
author = {Mauricio Chagas da Silva and Michael Lorke and Bálint Aradi and Meisam Farzalipour Tabriz and Thomas Frauenheim and Angel Rubio and Dario Rocca and Peter Deák},
journal= {arXiv preprint arXiv:2005.03378},
year = {2021}
}