Self-Consistent Potential Correction for Charged Periodic Systems
نویسندگان
چکیده
Supercell models are often used to calculate the electronic structure of local perturbations from ideal periodicity in bulk or on surface a crystal wires. When defect adsorbent is charged, jellium counter charge applied maintain overall neutrality, but interaction artificially repeated charges has be corrected, both total energy and one-electron eigenvalues eigenstates. This becomes paramount slab wire calculations, where may induce spurious states vacuum. We present here self-consistent potential correction scheme provide successful tests it for calculations.
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2021
ISSN: ['1079-7114', '0031-9007', '1092-0145']
DOI: https://doi.org/10.1103/physrevlett.126.076401