Figure 11

The DFT results of the d-orbital decomposed PDOS of the Fe substitutional atom for the (a) BNT(Fe), (b) B(Fe)NT, and (c) BN(Fe)T. 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.