Cr adsorption induced magnetism in Bi2Se3 film by proximity effects

• The effects of Cr adsorbing on Bi2Se3 are studied by first-principles calculations.
• Cr atom induces a spin-polarization with total net magnetic moments of 2.157 μB.
• The electronic structures change and the energy level splits.
• A p-d hybridization appears between Cr 3d states and the neighboring Se 4p states.

Based on first-principles calculations within density functional theory, we studied the effects of Cr adsorption on the electronic and magnetic properties of Bi2Se3 topological insulators employing spin–orbit coupling (SOC) self-consistently. Cr atom induces a spin-polarization with total net magnetic moments of 2.157 μB (spin up). There is a p-d hybridization between the Cr 3d states and the nearest neighbor Se 4p states. A peak of density of states appears at Fermi level. The electronic structures change and the energy levels split near the Fermi level. No gap opening has been found at the Dirac point of the surface state from the bottom surface.