Document Type


Original Publication Date


Journal/Book/Conference Title

Applied Physics Letters





DOI of Original Publication



Originally published by the American Physical Society at

Date of Submission

April 2015


Combining density functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in the vicinity of the (110) surface of GaAs. For the case of the [Mn2+]0 plus acceptor-hole (h) complex, the results of a tight-binding model including explicitly the impurity delectrons are in good agreement with approaches that treat the spin of the impurity as an effective classical vector. For the case of Fe, where both the neutral isoelectronic [Fe3+]0 and the ionized [Fe2+]− states are relevant to address scanning tunneling microscopy (STM) experiments, the inclusion of d orbitals is essential. We find that the in-gap electronic structure of Fe impurities is significantly modified by surface effects. For the neutral acceptor state [Fe2+,h]0, the magnetic-anisotropy dependence on the impurity sublayer resembles the case of [Mn2+,h]0. In contrast, for [Fe3+]0 electronic configuration the magnetic anisotropy behaves differently and it is considerably smaller. For this state we predict that it is possible to manipulate the Fe moment, e.g., by an external magnetic field, with detectable consequences in the local density of states probed by STM.


Mahani, M.R., Islam, M.F., & Pertsova, A., et al. Electronic structure and magnetic properties of Mn and Fe impurities near the GaAs (110) surface. Physical Review B, 89, 165408 (2014). Copyright © 2014 American Physical Society.

Is Part Of

VCU Physics Publications

Included in

Physics Commons