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.
• 其他作者: School of Mechanical and Aerospace Engineering
• 格式: Article
• 語言: English
• 出版: 2023
• 主題: Engineering::Materials; Correction Schemes; Density Functional Theory
• 在線閱讀: https://hdl.handle.net/10356/164302
• 機構: 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...