2024/07/11 by Hanzhi Shang, Shang, Hanzhi, Zeyu Jiang +7
Engineering · #Advanced Surface Polishing Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2407.08504
openalex publication_date 2024/07/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
Defect physics is at the heart of microelectronics. By keeping track of the reference energy in total energy calculations, we explicitly show that the "potential alignment" correction vanishes, and the classic Markov-Payne correction yields accurate results. From linear response theory, we further formulate an accurate expression for the quadrupole correction. Application to numerous defects including anisotropic material yields accurate formation energies in small supercells and the historically slow convergence of the 2+ diamond vacancy is shown to be a result of slow varying gap levels of the defect leading to a size dependent dielectric constant.