First principles calculations of magnetic properties of Gd-doped ZnSiN

Diluted metal-doped chalcopyrite compounds have recently attracted a great attention due to some experimental confirmations on their ability to achieve high temperature ferromagnetism. Such a material would likely play a role in building future spintronic devices. First principles calculations of the magnetic properties of Gd-doped ZnSiN$_2$, a semiconductor chalcopyrite, have been performed using the density functional theory within generalized gradient approximation. Our results show, independent of the substitutional sites, the lowest energy structure is ferromagnetic.