Optimization of Hubbard-U Parameters for III--V Semiconductor Alloys - Code and Data

This repository containt the scripts and data for the paper Parameterizing DFT+U Corrections for III–V Semiconductor Alloys. These contain scripts for the optimization of the ternary Ga(AsSb), (InGa)Sb, (InGa)As, and In(AsSb). Also included are supercell calculations for 64 and 216 atom subic supercells for verification calculations. The $2\times 2\times 2$ calculations are in GI_SR.zip, the $3\times 3\times 3$ calculations are in GI_SR_3.zip, and the iso-$E_\mathrm{g}$ optimisation program. All .zip files contain READMEs for usage instructions.本仓库包含用于论文《Parameterizing DFT+U Corrections for III–V Semiconductor Alloys》的脚本与数据集，该研究针对III-V族半导体合金的DFT+U（密度泛函理论+U校正）校正进行参数化。其中涵盖用于优化三元合金Ga(AsSb)、(InGa)Sb、(InGa)As及In(AsSb)的脚本。此外还包含用于验证计算的64原子与216原子立方超胞的超胞计算数据。 $2 imes2 imes2$超胞计算文件存储于GI_SR.zip压缩包中，$3 imes3 imes3$超胞计算文件存储于GI_SR_3.zip压缩包中，同时附带等禁带宽度（iso-$E_mathrm{g}$）优化程序。所有压缩包均包含使用说明README文档。