论文标题
ADAQ：半导体中点缺陷的磁光特性的自动工作流程
ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors
论文作者
论文摘要
自动缺陷分析和鉴定（ADAQ）是为半导体中点缺陷的磁光特性的高通量模拟而开发的自动工作流程的集合。这些工作流程通过使过程自动化以放宽宿主材料的单元，构造超级电池，创建点缺陷簇并在电子接地和激发状态下执行计算来处理大量缺陷。主要输出是磁光特性，其中包括零孔子线，零场分裂和超精细耦合参数。另外，计算形成能。我们通过在多型4H（4H-SIC）中对硅碳化物中的硅空位进行完整表征来证明ADAQ的能力。
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).
