DFT results for 216-atom cell containing In impurity

Acceptor impurities in semiconductors bind a hole from the valence band at low temperatures; at higher temperatures, the hole becomes mobile and contributes to the the electrical conductivity of the p-type material. At long distances the interaction between the (positively charged) hole and the (negatively charged) acceptor core can be approximated by a screened Coulomb interaction, but at short distances there are corrections depending on the local physics of the acceptor. In this project we have calculated those so-called 'central cell corrections' using first-principles density functional theory. These files contain the list of k-points, band structure and electron potential difference (relative to the perfect crystal) for a cubic 216-atom cell containing a single In acceptor and 215 Si atoms.