Data for: Structural and Electronic Response of Substitutional B, Ga, and As Doping in Hexagonal (2H) Diamond
Description
Raw Quantum ESPRESSO (v7.5) input and output files, extracted geometries, and custom Python analysis scripts underlying a comparative DFT study of substitutional boron, gallium, and arsenic doping in hexagonal (2H) diamond. All calculations use the PBE exchange-correlation functional and PAW pseudopotentials from PSLibrary v1.0.0. The deposit covers variable-cell relaxation, SCF, dense-mesh NSCF/DOS/PDOS, band-dispersion, and ELF/charge-density post-processing for pristine 2H diamond and three substitutionally doped 32-atom supercells (C31B, C31Ga, C31As; 3.125 at.%), plus a cube-shaped cubic-diamond (3C) control (pristine C64 and As-substituted C63As) used to test whether the axial-preferential local relaxation seen in 2H is specific to the hexagonal host. Also includes numerical convergence validation (plane-wave cutoff and k-mesh) for the key structural finding. See the included README.md for full directory structure, file naming conventions, and per-script descriptions, and the accompanying Master Data Compilation document for a complete tabulation of every computed value and computational setting. Associated with the manuscript "Structural and Electronic Response of Substitutional B, Ga, and As Doping in Hexagonal (2H) Diamond: A Comparative DFT Study" (Farrell, T. P., submitted to Diamond and Related Materials).