ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors (2008.12539v3)

Abstract: Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defect in semiconductors. These workflows handle the vast number of defects by automating the processes to relax the unit cell of the host material, construct supercells, create point defect clusters, and execute calculations in both the electronic ground and excited states. The main outputs are the magneto-optical properties which include zero-phonon lines, zero-field splitting, and hyperfine coupling parameters. In addition, the formation energies are calculated. We demonstrate the capability of ADAQ by performing a complete characterization of the silicon vacancy in silicon carbide in the polytype 4H (4H-SiC).