Self-Consistent Potential Correction for Charged Periodic Systems

Physical Review Letters 126, 076401 (2021)

Self-Consistent Potential Correction for Charged Periodic Systems

Mauricio Chagas da Silva,Michael Lorke,Bálint Aradi, Meisam Farzalipour Tabriz,Thomas Frauenheim,Angel Rubio,Dario Rocca, Peter Deák

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.

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The help of G. Kresse, M. Schlipf, and M. Marsman with the implementation of SCPC into the VASP code, as well as fruitful discussion with O. Andreussi and N. Marzari is greatly appreciated. The support of the DFG Grant No. DE1158/8-1, the Research Training Group Grant No. DFG-RTG2247, as well as the grant of the Supercomputer Center of Northern Germany (Norddeutscher Verbund für Hoch- und Höchstleistungsrechnen Grant No. hbc00027) is acknowledged. This work was also supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence “Advanced Imaging of Matter” (AIM) and Grupos Consolidados (IT1249-19)

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