2020/05/31 by Maurício Chagas da Silva, Mauricio Chagas da Silva, Michael Lorke +8 · 84 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Charge (physics) #Charge density #Condensed matter physics #Crystal (programming language) #Eigenvalues and eigenvectors #Electron #Electronic structure #Jellium #Molecular Junctions and Nanostructures #Physics #Quantum mechanics #Slab #Spurious relationship #Supercell #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.126.076401
published in Physical Review Letters 126(7), 076401 (American Physical Society)
arxiv created 2020/12/02 · openalex publication_date 2021/02/19 · arxiv updated 2021/02/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.