Towards self-consistent electrostatic corrections for charged defects in QE
by
OVGA/200
Charged point defects in semiconductors and insulators play a central role in determining a multitude of physical properties, significantly impacting device performance and materials behavior. First principles calculations have become an important tool to better characterize defects and to speed up technological advancements. However, some key defects properties, such as formation energy, are strongly affected by finite size effects in periodic boundary conditions DFT simulations. These issues arise from long range Coulomb interactions between periodic replicas and the neutralizing background. To tackle this problem, electrostatic corrections are required. The goal of this work is to extend electrostatic corrections in a self-consistent way in the Quantum Espresso package.
Laboratory for Materials Simulations (LMS)