Electronic structures and atomic surface diffusion in Cr/Fe(001) and Fe/Cr(001) systems: First-principles study

The electronic structures and surface diffusion of atoms in bcc Cr/Fe (001) and Fe/Cr (001) were quantitatively investigated using first principles based on density functional theory (DFT). Adsorption energies on hollow site and bridge site were calculated. Cr atom on hollow site of ferromagnetic Fe substrate, spontaneously aligned its spin direction anti-parallel to the substrate magnetization, and showed the magnetic moment of -2.0 mu
_B
.