Structural stability, half-metallicity and magnetism of the CoFeMnSi/GaAs(0Â 0Â 1) interface

The ferromagnet/semiconductor interface plays a crucial role in the performance of advanced magnetic tunnel junctions (MTJs) built of ferromagnetic electrodes and semiconductor as a spacer. We investigate the interface character between LiMgPbSb-type Heusler alloy CoFeMnSi and semiconductor GaAs by using the first-principles density functional simulations. In our calculations, we build two kinds of interface structures, namely the top-type and the bridge-type structure by connecting the termination of nine CoFeMnSi layers to the top of the As-terminated GaAs layer and the bridge site between interface As atoms, respectively. The calculated phase diagram indicated that the CoFe-terminated interface is more stable in the bridge-type structure than in the top-type structure, and a favored MnMn- or MnSi-terminated interface will appear in the top-type structure instead of the bridge-type structure under Fe-rich conditions. Besides, our calculation reveals that interface Mn and interface Fe atoms prefer to extend outward and their atom-resolved spin magnetic moments are enhanced due to the rehybridization caused by the symmetry breaking at the interface, while interface Co atoms shrink inward and their moments are decreased compared with the bulk value. Further analysis on DOS and PDOS indicates that owing to the interface effect, the half metallicity of CoFe-, MnSi-, and SiSi-terminated interfaces is completely destroyed. However, the MnMn-terminated interface in the top-type structure preserves 100% spin polarization, indicating that the CoFeMnSi/GaAs heterostructure with the top-type MnMn-terminated interface has more advantages than other atomic terminations in spintronics applications.