Based on density functional theory with the generalized gradient approximation, a computational study is carried out to reveal the magnetism of the hexagonal boron nitride monolayers (h-BN) doped by 3d transitional metal atoms at boron-site. The magnetic moments and magnetic anisotropy energies (MAEs) of the most stable structures are given. Among the systems investigated, the MAE of Fe doped h-BN is 1.19 meV with an easy axis in the h-BN plane, while that of Mn is 0.63 meV with an easy axis perpendicular to the plane. For Sc and Co, the doped systems are nonmagnetic. For Ti, V, Cr, Ni, Cu, and Zn, the MAEs are relatively small. Theoretical analyses by perturbation theory and molecular orbital clarify that the MAE of Fe originates from the second order spin orbit coupling, whereas the MAE of Mn is contributed by the unquenched orbital momentum.
Received 20 October 2012Accepted 02 January 2013Published online 29 March 2013
This work was supported by the State Key Development Program for Basic Research of China (Grant No. 2011CB606405), the National Natural Science Foundation of China (Grant No. 10974099), and the Fundamental Research Funds for the Central Universities of China (Grant No. 65012031).