Magnetism on the boron-doped Si(111)-$\sqrt 3 \times \sqrt 3$ surface

Abstract

We investigate the possible magnetism on the Si(111)-$\sqrt 3 \times \sqrt 3$ surface, which is stabilized for highly boron-doped samples, by using first-principles calculations. When the silicon adatom on top of a boron atom is removed to form a defect structure, three silicon dangling bonds are exposed generating half-filled doubly degenerate energy levels in the band gap which stabilizes a local magnetic moment of 2 $\mu_{\rm B}$. When there are many such defect structures adjacent one another, they are found to align antiferromagnetically. However, we demonstrate that the ferromagnetism can be stabilized by adjusting the number of electrons in defects, suggesting a possibility towards spintronic applications of this unique silicon surface structure.