First-Principles Data for Rocksalt-Wurtzite Nitride Interfaces

Comprising data and code supporting a 2024 publication on heterostructural interface engineering for ultrawide gap nitrides. It includes density functional theory calculations for TaC/AlN and TaC/GaN rocksalt-wurtzite interfaces. The author is Sharad Mahatara, and the associated organization is the Department of Energy.

Use Cases

• Analyze atomic structure data for TaC/AlN and TaC/GaN interfaces to study heterostructural properties.
• Apply density functional theory calculations from the dataset to validate or extend interface engineering models.
• Use the provided code to reproduce or modify first-principles simulations for wide gap materials research.

Strengths

• Data is directly linked to a peer-reviewed publication in Physical Review Applied (2024).
• The dataset is associated with the Department of Energy, indicating a credible institutional origin.
• It includes code alongside data, facilitating reproducibility of the computational methods.

Limitations

• The specific data structure, column definitions, and sample size are not provided.
• The primary data format is BIN, which may require specialized tools or knowledge to interpret.
• The dataset is highly specialized for computational materials science, limiting its general applicability.

Provenance

Source

Department of Energy

Collection Method

First-principles density functional theory calculations.

Freshness

The dataset metadata was last updated in March 2026.