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Schematic diagram of the symmetry-dependent MO formation mechanism (spin channel splitting ignored). 1a1, 2a1, and 3a1 MO are single states. 1e, 2e, and 3e MO are twofold degenerated states.
Density of states: (a) V@B, (b) Mn@B, and (c) Fe@B.
Binding energy (EB ), h-BN distortion (Δh N), bond length (d D-N), total magnetic moments (m.m.), and MAE.
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