Embedded Clusters And Magnetism In Cr-Doped Alas: A First-Principles Study

Extensive density functional theory investigations have been made on the spatial distribution of Cr atoms and associated magnetism of zinc-blende Cr:AlAs. The calculated results show that embedded Cr clusters, formed on the substitutional Al and interstitial sites, can lead to great changes in the local structure and magnetism of Cr:AlAs, which is very different from that assumed by the usual homogeneous model. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3533799]