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Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials
2022
Physical review B
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 approach is to extrapolate from a series of finite supercell sizes to the infinite-size limit, assuming a smooth polynomial dependence of the energy on inverse supercell size. In this work, we
doi:10.1103/physrevb.105.014103
fatcat:k4ggbzgykjg5lhqo2w42o4p2te