Neutral supercells for charged impurities by explicit acceptor/donor compensa...

To investigate charged defects in gapped materials by first-principles calculations, they must be charged by either adding/removing electrons or compensating donors/acceptors....为通过第一性原理计算研究带隙材料中的带电缺陷，需通过添加/移除电子，或补偿施主/受主的方式为其赋予电荷……