Charges in III-nitrides from electron density partitioning

We employ density functional theory (DFT) calculations coupled with multiple charge partitioning schemes to determine static net atomic charges in III-nitride materials BN, AlN, GaN, and InN across their rocksalt, zincblende, and wurtzite structures. The DFT-derived data enable characterisation of radial electron density decays through exponential functions with coefficients determined from spherically averaged valence charge densities. By fitting the calculated charge densities to Slater 1s orbital expressions, we extract decay exponents and effective core charges compatible with the Streitz-Mintmire framework. These parameters, combined with electrostatic properties of isolated atoms, provide a comprehensive dataset for charge equilibration methods based on the electronegativity equalisation principle.