DFT results for 216-atom cell containing Ga 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 Ga acceptor and 215 Si atoms.半导体中的受主杂质在低温条件下会俘获价带中的空穴；随着温度升高，空穴获得迁移能力，进而对p型材料的电导率产生贡献。在长程尺度下，（带正电的）空穴与（带负电的）受主核心之间的相互作用可通过屏蔽库仑相互作用近似；但在短程尺度下，修正项取决于受主的局域物理特性。本研究采用第一性原理密度泛函理论（first-principles density functional theory）计算了这类被称为“中心胞修正（central cell corrections）”的修正项。本数据集包含单个镓（Ga）受主与215个硅（Si）原子构成的立方216原子胞的k点列表、能带结构以及电子势差（相对于完美晶体）。