Emergence of magnetic anisotropy by surface adsorption of transition metal dimers on γ-graphyne framework

Abstract

Abstract In this paper a systematic study is carried out to demonstrate the structural stability and magnetic novelty of adsorbing transition metal (TM) dimers (A-B) on graphyne (GY) surface, GY@A-B. Our research points out that the dimers are strongly adsorbed onto GY due to their large natural pores and the electron affinity of the sp-hybridized carbon atoms. Electronic properties of these dimer-graphyne composite systems are of particular importance as they behave as degenerate semiconductors with partial occupation of states at E F. Furthermore, their remarkable spin polarization (>80%) at Fermi energy (E F) can be of paramount importance in spintronics applications. Most of the GY@A-B structures exhibit large magnetic anisotropies as well as magnetic moments along the out-of-plane direction with respect to the GY surface. Particularly, GY@Co–Ir, GY@Ir–Ir and GY@Ir–Os structures possess positive magnetic anisotropic energies (MAE) of 121 meV, 81 meV and 137 meV, respectively, which are comparable to other well-known TM dimer doped systems. The emergence of high MAE can be understood using the second-order perturbation theory on the basis of the strong spin–orbit coupling (SOC) between the two TMs and the degeneracy of their d-orbitals near E F. A close correspondence between the simulated and the analytical results has been established through our work. Further, a simple estimation shows that, GY@A-B structures have the potential to store data up to 64 PB m−2. These intriguing electronic characteristics along with magnetism suggest GY@A-B to be a promising material for future magnetic storage devices.