ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Computer Physics Communications

سال: 2021

ISSN: ['1879-2944', '0010-4655']

DOI: https://doi.org/10.1016/j.cpc.2021.108091