Ground-State Magnetic Phase in Transition-Metal-Doped Boron Nitride Nanosheet With (5,0) Chirality

The ground-state magnetic coupling in a (5,0) armchair BN nanosheet doped with dual 3d transition metals was studied using first-principles calculations for three different configurations. When substituting two B atoms, the relative energies of the states between ferromagnetic (FM) and antiferromagnetic (AFM) coupling are investigated. Energy differences between FM and AFM states suggest that the preferable magnetic state for the BN nanosheet doped with a pair of Fe atoms independent of doping site is AFM, whereas for the Cr-, Mn-, and Co-doped BN nanosheet, the magnetic state changes as the transition metals configuration varies. In order to identify the most stable configuration, the formation energy is calculated for all compounds. The formation energy calculations identify a particular stable configuration for doping with pairs of Co, Fe, Mn, or Cr atoms. Of these, the Co-doped BN nanosheet has the most stable structure.