Positron affinities and deformation potentials in fourteen tetrahedral semiconductors: data, inputs and scripts

Data, inputs and scripts accompanying the manuscript "Positron affinities and deformation potentials in fourteen tetrahedral semiconductors: core reconstruction, numerical validation and chemical trends" (H. Aourag). The data set gives the positron affinity A+ = μ− + μ+ and its volume derivative E_d = dA+/dlnV for C, Si, Ge, 3C-SiC, GaP, GaAs, GaSb, InP, InAs, InSb, ZnS, ZnSe, ZnTe and CdTe, computed with Quantum ESPRESSO 6.6 (PAW, LDA-PZ, scalar-relativistic), Boroński–Nieminen electron–positron correlation and a partial all-electron reconstruction of the ionic cores. E_d is obtained from five volumes (a/a0 = 0.99–1.01) and three derivative estimators for three reconstruction windows. The archive contains: (i) the results spreadsheet (per compound and per window: A+, E_d, curvature, signed fit residuals; LDA versus gradient-corrected correlation; SHA-256 fingerprints of all PAW data sets); (ii) processed JSON files for all validation diagnostics (constant-potential check, semicore-d double counting and PAW all-electron density check, overlap truncation, G = 0 analysis, positron grid and time-step convergence, frozen-3d Ge test, positron localization, atomic transferability, leave-one-out statistical analysis with Phillips 1970 ionicities); (iii) Quantum ESPRESSO inputs and the PAW data sets with their PSlibrary generation inputs; (iv) the Python post-processing scripts; (v) the four figures of the manuscript. QE output and cube files are not included and can be regenerated from the inputs.