A DFT study on magnetic interfaces based on half-metallic CoFeGeGa with h-BN and MoSe monolayers

A large variety of recently predicted and synthesized 2D materials significantly broaden the capabilities of magnetic interface design for spintronic applications. Their diverse structural and electronic properties allow fine adjustment of interfacial interactions between the electrode and spacer materials providing robust and effective spin transport. Based on recent experimental results, here we present a theoretical study of novel interfaces formed by a half-metallic Co 2 FeGe 1/2 Ga 1/2 (CFGG) substrate with h-BN or MoSe 2 monolayer on its top. By means of the DFT approach, the structural, magnetic and electronic properties are studied for the Co- and FeGeGa termination of the CFGG surface. The observed large spin polarization in the vicinity of the interface and robust magnetization exhibit the potential of 2D materials/CFGG heterostructures for spintronic applications. By ab initio simulations, magnetic interfaces based on half-metallic Co 2 FeGe 1/2 Ga 1/2 with h-BN and MoSe 2 monolayers are shown to be promising for spintronic applications.