Theory of hydrogen complexes in Mn xGa1-xAs dilute magnetic semiconductors

Abstract

Atomic hydrogen diffuses in semiconductor lattices and binds to impurities by forming complexes that can lead to a full neutralization of the impurity effects. In the present paper, the structural, vibrational, electronic and magnetic properties of complexes formed by H in the Mn x Ga 1−x As (x=0.03) dilute magnetic semiconductor have been investigated by using fi rst-principles DFT-LSD and LDA+U theoretical methods. The results account for recent experimental fi ndings showing a H passivation of the electronic and magnetic properties of Mn in GaAs. Moreover, they show that electron correlation has crucial effects on the properties of H-Mn complexes.

Suppression of hole-mediated ferromagnetism in GaMnP by hydrogen

“…Hydrogenated Ga 1−x Mn x As exhibits the same mode positions as hydrogenated Mg-and Zn-doped GaAs [16,18]. Two independent groups [30,31,32,33] indeed predict a bond-centered configuration for Ga 1−x Mn x As: H to be the energetically favored geometry where the H atom is slightly relaxed away from the Mn-As bond. However, the missing influence of the mode position on the specific acceptor in the case of Mg-and Zn-doped GaAs led Pajot to the alternative suggestion that hydrogen is backbonded to one of the As neighbors in acceptor-hydrogen complexes [34].…”