Programs and some data files used for work on ab-initio thermodynamics of GaN. Supporting information for Jackson, A. J. & Walsh, A. Oxidation of GaN: An ab initio thermodynamic approach. Phys. Rev. B 88, 165201 (2013). Note that these programs are not especially efficient and prioritise clarity and maintainability over speed.
A_IntCp.m: Analytically-integrated heat capacities for gases from Shomate equations.data/(material)/control.in: Control.in file used for phonopy-FHI-aims calculationdata/(material)/phonopy-FHI-aims-free_energy.dat: thermal properties from phonopy-FHI-aimsenthalpies.m: Calculate formation enthalpies of GaN and Ga2O3, plotting contributions of potential and vibration termsgas_zpe.m: Unit conversions of literature data for gas zero-point energymu_N2.m: Chemical potential of N2mu_O2.m: Chemical potential of O2mu_solid.m: Chemical potentials of solids from DFT resultsphonon_results_interp.py: Interpolates free energy at 298.15K from given data file. Slow - used for sanity checking.phonon_results_table.m: Generates a (mostly) LaTeX-ready data table from phonon dataSig.m: Entropy of ideal gas from Shomate equations