Transition Metal-Substituted YSZ Structure Files and GW-BSE Output Logs

Containing 16 structure files and corresponding Yambo GW-BSE output logs for transition metal-substituted yttria-stabilized zirconia (YSZ). It is organized by dopant and nominal charge state to support replication of computational optical absorption calculations.

Use Cases

• Replicate GW-BSE calculations for optical absorption using the provided crystal structure files and output logs.
• Analyze the effect of different transition metal dopants on near-infrared absorption by comparing output logs across the 16 structures.
• Use the organized structure files as input for new computational chemistry simulations on substituted YSZ systems.

Strengths

• Contains 16 distinct structure files and corresponding calculation logs.
• Data is organized by specific dopant and nominal charge state for clarity.
• Files are directly associated with a published computational materials science manuscript.

Limitations

• The dataset is very small at 2.9 KB, containing only 16 primary data pairs.
• File formats are non-standard (APPLICATION/OCTET-STREAM), requiring specialized tools for interpretation.
• No tabular data or column descriptions are provided, limiting straightforward statistical analysis.

Provenance

Source

University of Virginia Dataverse

Collection Method

Computational output from Yambo GW-BSE calculations, as discussed in the associated manuscript.

Freshness

Last updated in February 2026.