fig1
Figure 1. The formation of doping surface: (A) the formation energy of doping surfaces and the atomic chemical potential of doping elements; (B) the geometric structure of doping surfaces; (C) the charge density differences and Bader charge of doping surface. The green and yellow regions represent the electron accumulation and depletion, respectively, and the isosurface value is ±0.001 e/bohr3.
