Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 41: Development of Calculation Methods II
MM 41.5: Talk
Friday, March 13, 2026, 11:15–11:30, SCH/A251
Towards self-consistent electrostatic corrections for charged defects in periodic boundary conditions — •Ermanno Botti1,2,3, Davide Campi3, Nicéphore Bonnet2, and Nicola Marzari1,2 — 1PSI, Switzerland — 2EPFL, Switzerland — 3UniMiB, Italy
Charged point defects in semiconductors and insulators play a pivotal role in determining a wide range of physical properties, significantly impacting materials behavior and device performance. First principles calculations have become an essential tool to better characterize defects properties and to speed up technological advancements. However, some key defect properties, such as formation energies in the dilute limit, are highly sensitive to finite size effects in periodic boundary conditions DFT simulations. These issues arise from long range Coulomb interactions between periodic replicas and the neutralizing background needed to prevent the divergence of the electrostatic potential. To reduce these effects, corrections are required to remove these spurious electrostatic interactions. In this work we extend an a-posteriori correction scheme to achieve self-consistency in the open access package Quantum Espresso and test it on simple systems.
Keywords: Defects; Electrostatics; Periodic boundary conditions