Ab-Initio Study of Magnetic Properties of Mn-doped MgSiN

The current interest in the field of semiconductor spintronics is mostly focused on transition metal-doped binary materials. Recently, however, the explorations of transition metal-dopd ternary semiconductors have gained attention, duel to experimental confirmations of possible high Curie temperature in chalcopyrite compounds. A density functional theory study was performed on Mn-doped ternary material MgSiN$_2$. Our results show Mn-doped MgSiN$_2$ to be antiferromagnetic for Mn$_{Mg}$ (Mn substitutes Mg site) and ferromagnetic for Mn$_{Si}$ (Mn substitutes Si site).