Self-Consistent Potential Correction for Charged Periodic Systems

Phys Rev Lett. 2021 Feb 19;126(7):076401. doi: 10.1103/PhysRevLett.126.076401.

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.