Positional-Fe-doping-induced spin polarization effects on magnetoelectric properties and spin texture of 2D-SiC

Abstract

Abstract The electronic structure and magnetic properties of positional-Fe-doped 2D-SiC were systematically studied using the first-principles plane wave pseudopotential based on the generalized gradient approximation(GGA) +U scheme. We found that d electrons with small-polaron behavior acted as itinerate conductive particles in the electron band structure of Fe-substituted Si-doped system, leading to its magnetic anisotropy. Additionally, the spin-up of Fe-d electrons was split as a result of the crystal field effect. The t2g and eg electron levels were risen, while the dz2 levels were lowered, as a deep impurity level was observed at −0.24 eV lower than the nearest d-orbital level. The spin texture of the doped matrix demonstrated that both Rashba–Dresselhaus-type SOC coexist in the polar system. Rashba–Dresselhaus SOC mainly induced the interaction between spin and charge, motivated the spin pumping in the polar matrix. These results confirmed that Fe-doped 2D-SiC is a potential next-generation spintronics material.