First-principles study of locally disordered structures of Mn-induced GaAs(001)-(2 × 2) surface

Abstract

Various atomic arrangements of the Mn-induced GaAs(001) surface, consisting of one Ga–As dimer and one Mn atom in the (2 × 2) unit, have been investigated by first-principles calculations. The most stable arrangement is reasonable in view of the classical electrostatic theory. It has been revealed that the topmost Ga–As dimers tend to be aligned along the direction, while they are less ordered along the [110] direction. These anisotropic orderings, that is, anisotropic interactions, imply that the Mn atom, which is located between the Ga–As dimers, enhances the local electrostatic interaction between the dimers along the direction, as a result of the dielectric anisotropy at the surface.