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arXiv · 2304.01454

Finite-Size Corrections to Defect Energetics along One-Dimensional Configuration Coordinate

Yu Kumagai
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Abstract

Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coefficients via point defects. Their calculations necessitate accurate total energies as a function of configuration coordinates. Although supercells under periodic boundary conditions are commonly employed, the spurious cell size effects have not been previously considered. In this study, we have proposed a correction energy formalism and verified its effectiveness by applying it to a nitrogen vacancy in GaN.

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Yu Kumagai. 2023-04-04. Finite-Size Corrections to Defect Energetics along One-Dimensional Configuration Coordinate. https://doi.org/10.1103/physrevb.107.l220101

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