Abstract
Using the first-principles calculations, we investigate the magnetism of isolated Ti-adsorbed graphene and the magnetic ground state of Ti adatoms at various concentrations. For isolated Ti adatom on graphene, we analyze the localization of magnetic impurity states and moment formation that can be understood in terms of hybridization between C- $\text{p}_{ {z}}$ and Ti 4s-3d orbitals. To examine the magnetic ground state of Ti adatoms, we construct graphene cells with Ti adatom at various concentrations and set up the magnetic configurations for a triangle lattice. It is found that a ferrimagnetic (FI) phase is the most stable in a wide range of Ti concentration by comparing the total energies of different magnetic states. In addition, the exchange integrals between the nearest neighbor and next-nearest-neighbor Ti adatoms are calculated by applying a classical Heisenberg model. The prediction of a graphene-based FI metal monolayer will open the door to applications of spintronics, given that Ti obeys a 2-D growth mechanism on graphene.
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