Figure 14

The DFT results of the d-orbital decomposed PDOS of the Fe substitutional atom for the BNT(Fe) with the (a) vacancy-free, (b) single-vacancy, and (c) double-vacancy. The black, orange, red, green, and blue lines represent the d_xy, d_yz, d_z², d_xz, and d_x²_–y² orbital states, respectively. The Fermi level is set to zero energy.