How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study

The dataset contains the necessary information to reproduce the phonon-defect scattering rates and the phonon thermal conductivity of cubic boron arsenide (BAs) upon doping, via the almaBTE software. Input files contain: 1) Interatomic force constants for the pristine BAs, required to extract the phonon band structure and the intrinsic scattering processes; 2) Unit cell POSCAR; 3) Interatomic force constants for the C, Ge and Si impurities, required to compute the phonon-defect scattering rates beyond the mass-only approximation. Output files contain: 1) Phonon-defect scattering rates (mass-only approximation, bond-only approximation, total) for charged and neutral impurities; 2) Thermal conductivity at 300 K as function of the impurity concentration.