Stability and local magnetic moment of bilayer graphene by intercalation: first principles study

Abstract

The migration and magnetic properties of the bilayer graphene with intercalation compounds (BGICs) with magnetic elements are theoretically investigated based on first principles study. Firstly, we find that BGICs with transition metals (Sc-Zn) generate distinct magnetic properties. The intercalation with most of the transition metal atoms (TMAs) gives rise to large magnetic moments from 1.0 to 4.0 m B , which is valuable for the spintronics. Moreover, graphene can protect the intrinsic properties of the intercalated TMAs, which can be important for applications in catalysis. These phenomena can be explained by theory of spd hybridization definitely. Secondly, weak coupling between TMAs and the surroundings indicates the possibility of implementing quantum information processing and generating controlled entanglements.For the possibility of using these materials in ultrafast electronic transistors, spintronics, catalysis, spin qubit and important applications for the extensions of graphene, we believe that BGICs can provide a significant path to synthesize novel materials.

First-principles investigations of manganese oxide (MnOx) complex-sandwiched bilayer graphene systems

“…These predictions are consistent with previous reports. 32,[47][48][49] The obtained total magnetic moments m tot and individual Mn atom magnetic moments m Mn provided in Table 1, clearly demonstrate that incorporation of the MnO x cluster in bilayer graphene is a suitable way to make it a magnetic material. Only the MnO 4 cluster-sandwiched graphene system displays nonmagnetic behavior.…”

Fluorine Intercalated Graphene: Formation of a 2D Spin Lattice through Pseudoatomization

“…Furthermore, here, the Dirac states are buried deep inside the valence band and the partially occupied 3d states occupy the Fermi level [35]. The same is observed when the 3d transition metals are intercalated [24,28]. The isolated vacancies create paramagnetic phase at low temperature with LSM arising due to the sublattice imbalance led zero mode π states and the re-hybridized σ dangling states [32,40].…”

“…While many such examples can be cited, the success is eluding when it comes to induce long range magnetic ordering in the graphene family. The effort in this direction so far had been either through semi-hydrogenation [4,5,[12][13][14][15][16], transition metal adatoms [17][18][19][20][21][22], and natural intercalations [23][24][25][26][27][28][29], vacancies [30][31][32][33][34][35], or through edge states in the flakes [36][37][38][39].…”

Tailoring spintronic and opto-electronic characteristics of bilayer AlN through MnOx clusters intercalation; an ab initio study

“…Obtained results are consistent with earlier reports. 41,66,72,73 Fig. 3 illustrates the spin density of all the MnO x clusterintercalated bilayer AlN systems.…”

“…[32][33][34] Outcomes of these studies revealed that, foreign impurities when doped/intercalated into layered systems can easily alter the electronic, magnetic and optical parameters of layered 2D systems as compared to their pristine counterparts. Likewise, H. Jinsen et al 41 performed ab initio DFT calculations on TM atoms intercalated bilayer graphene and it was found that, TM intercalation in bilayer graphene can produce a stable 2D magnetic substrate. Few studies carried out on twisted/defective h-BN layers [42][43][44][45] suggest that, homo/hetero/defective layers can produce functional layered materials for nano-electronic and energy storage applications.…”