Magnetic and Electronic Properties of \beta-Graphyne Doped with Rare-Earth Atoms

Structural, electronic and magnetic properties of La-, Ce-, Pr-, Nd-, Pm-, Sm- and Eu-doped \beta-graphyne are investigated by comprehensive ab initio calculation based on density functional theory. The adsorption energies indicate that the dopings are suitable. The doped \beta-graphyne undergoes transition from semiconductor to metal. Furthermore, the doping of Nd, Pm, Sm and Eu atoms can induce magnetization. The results are useful for spintronics and the design of future electronic devices.