Dataset for: Phonon-limited Electron Mobility in Polar Semiconductors from First Principles: The Role of the Effective Mass

This dataset contains input files, processed data, and analysis scripts used in the first-principles investigation of phonon-limited electron transport properties in GaAs, InAs, and InSb. The repository includes:- density functional theory (DFT) calculations- density functional perturbation theory (DFPT) phonon calculations- Wannier interpolation workflows- electron–phonon coupling and transport calculations- processed band structure, phonon dispersion, mobility, and scattering-rate data The calculations were performed using:- Quantum ESPRESSO v7.3.1- Wannier90 v3.1.0- Perturbo v3.0.0 A complete reproducible workflow is provided for GaAs, including PBE, HSE, and PBE+U calculations. The workflows can be extended to InAs and InSb by modifying the corresponding input structures and pseudopotentials as described in the documentation. The dataset includes:- example of calculation input files- post-processing scripts- processed results used in the manuscript- pseudopotentials- detailed execution instructions This repository accompanies the manuscript: Phonon-limited Electron Mobility in Polar Semiconductors from First Principles: The Role of the Effective Mass