Adsorption, Segregation and Magnetization of a Single Mn Adatom on the GaAs (110) Surface

Density functional calculations with a large unit cell have been conducted to investigate adsorption, segregation and magnetization of Mn monomer on GaAs(110). The Mn adatom is rather mobile along the trench on GaAs(110), with an energy barrier of 0.56 eV. The energy barrier for segregation across the trenches is nevertheless very high, 1.67 eV. The plots of density of states display a wide gap in the majority spin channel, but show plenty of metal-induced gap states in the minority spin channel. The Mn atoms might be invisibl in scanning tunneling microscope (STM) images taken with small biases, due to the directional p-d hybridization. For example, one will more likely see two bright spots on Mn/GaAs(110), despite the fact that there is only one Mn adatom in the system.