Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials

• Main Authors: Freysoldt, Christoph, Neugebauer, Jörg, Tan, Anne Marie Z., Hennig, Richard G.
• Other Authors: School of Mechanical and Aerospace Engineering
• Format: Article
• Language: English
• Published: 2023
• Subjects: Engineering::Materials; Correction Schemes; Density Functional Theory
• Online Access: https://hdl.handle.net/10356/164302
• Institution: Nanyang Technological University

The commonly employed supercell approach for defects in crystalline materials may introduce spurious interactions between the defect and its periodic images. A rich literature is available on how the interaction energies can be estimated, reduced, or corrected. A simple and seemingly straightforward...