ADAQ: Silicon Vacancy Defect Properties for Magneto-Optical Analysis

An SQLite database containing data for silicon vacancy configurations presented in the paper "ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors". The data supports figures and tables in the paper, including host and defect supercell energies, charge transition levels, and transition intensities. It was generated by the ADAQ and httk workflows, authored by Joel Davidsson.

Use Cases

• Calculate defect formation energies based on host and defect supercell total energies and chemical potentials.
• Analyze optical transition spectra based on transition energy and intensity data.
• Study electronic structure properties using eigenvalue and inverse participation ratio (IPR) data.
• Characterize spin properties using hyperfine parameters and zero-field splitting data.

Strengths

• Data is directly linked to specific figures and tables in a peer-reviewed paper, providing clear context.
• Includes raw VASP output files from screening and characterization workflows, allowing for reproducibility.
• The description provides a detailed guide mapping database tables to specific research outputs.

Limitations

• Row count and overall dataset size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred from the paper or database schema after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

Joel Davidsson, associated with the httk project and the ADAQ workflow.

Collection Method

Generated by the ADAQ and httk computational workflows for automated defect characterization.