Trends in ferromagnetism in Mn-doped dilute III-V alloys from a density functional perspective

Abstract

Mn doping in dilute III-V alloys has been examined as a route to enhance ferromagnetic stability. Strong valence-band bowing is expected at the dilute limit, implying a strong modification of the ferromagnetic stability upon alloying with even an increase in some cases. Using first-principles electronic structure calculations we show that while codoping with a group V anion enhances the ferromagnetic stability in some cases when the effects of relaxation of the lattice are not considered, strong impurity scattering in the relaxed structure result in a reduction in the ferromagnetic stability.