Electronic Mobility and Seebeck Coefficient Data for Materials from First Principles

Supporting data for the paper "Efficient calculation of carrier scattering rates from first principles". The dataset includes temperature and carrier concentration dependent electronic mobility and Seebeck coefficient calculated using multiple approximations. Calculations were performed by Alex M. Ganose of Lawrence Berkeley National Laboratory using the AMSET package.

Use Cases

• Benchmarking electronic mobility calculations based on the AMSET, CRT, and SRT approximations described in the paper.
• Analyzing the temperature dependence of the Seebeck coefficient for various materials.
• Studying the relationship between carrier concentration and electronic transport properties.
• Validating first-principles computational methods for predicting thermoelectric material performance.

Strengths

• Includes data calculated using three distinct methods: AMSET, constant relaxation time (CRT), and scaled relaxation time (SRT) approximations.
• Associated with a specific, peer-reviewed research paper, providing clear scientific context.
• Contains raw `vasprun.xml` files for all materials, which may allow for deeper analysis.

Limitations

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

Provenance

Source

Alex M. Ganose, Lawrence Berkeley National Laboratory

Collection Method

Calculations performed using the AMSET package, available at https://github.com/hackingmaterials/amset