We study energetic, magnetic, and electronic properties of diluted substitutional Mn pairs on reconstructed $\left(001\right)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of density functional theory. We demonstrate that the stability of the systems strongly depends on the position, orientation, and the distance between the Mn atoms constituting the pair. Independently of the considered surface reconstruction pattern, the Mn pairs with Mn atoms being the nearest neighbors (NN) on a cationic sublattice turn out to be energetically more favorable than the pairs with the larger distance between the Mn atoms. However, the preferential buildup orientation of the Mn-NN pair depends on the surface reconstruction and is parallel to either the $\left[110\right]$ or the $\left[1\overline{1}0\right]$ crystallographic direction. We reveal also the mechanisms of the magnetic ordering of Mn-NN pairs. The Mn-NN pairs along the $\left[110\right]$ crystallographic direction exhibit always ferromagnetic alignment of Mn spins, whereas the spins in the Mn-NN pairs along the $\left[1\overline{1}0\right]$ direction are mostly antiferromagnetically aligned. In the electronic structure of the systems containing Mn pairs with ferromagnetically aligned spins, we observe the valence band hole states in the neighborhood of Fermi energy. This indicates that the surface ferromagnetism in this prototype of dilute magnetic semiconductors can be explained in terms of the $p\text{−}d$ Zener model.

• Received 20 October 2016
• Revised 14 February 2017

DOI:https://doi.org/10.1103/PhysRevB.95.115311