Lattice dynamics of Ga1-xMnxN and Ga1-xMnxAs by first-principle calculations

In this work, we present theoretical results, using first-principle methods associated to the virtual crystal approximation model, for the vibrational mode frequencies of both the Ga1-xMnxN (in both cubic and hexagonal structures) and the Ga1-xMnxAs alloys, with the Mn contents in the range of 0% to 20%. The dependence of the calculated phonon frequencies with the Mn content was analyzed, and the results indicate that the phonon frequencies decrease with the increasing of Mn composition, leading to the false impression that they obey the Vegard rule in some cases. Moreover, the hexagonal Ga1-xMnxN alloys are elastically unstable for Mn concentrations at the order of 20%, which explains in part the experimentally observed deterioration of these alloys. These findings can be used in future technologies as a guide for the synthesis of spintronic nanostructured devices, such as nanowires, based on these materials.