Self-consistent potential correction for charged periodic systems

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.

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Cited by in corpus (7)

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• A substitutional quantum defect in WS${}_2$ discovered by high-throughput computational screening and fabricated by site-selective STM manipulation
• The deep-acceptor nature of the chalcogen vacancies in 2D transition-metal dichalcogenides
• Defect tolerance of lead-halide perovskite (100) surface relative to bulk: band bending, surface states, and characteristics of vacancies
• Electrostatic treatment of charged interfaces in classical atomistic simulations
• Interacting Virtual Topological Phases in Defect-Rich 2D Materials
• Pseudopotential contributions to the quadrupole moment in charged periodic systems