Electronic and Magnetic Properties of Transition‐Metal‐Doped ScN for Spintronics Applications

Abstract

Motivated by the ongoing interest in nitrides as materials for spintronics applications, the effects of doping with magnetic transition‐metal elements (T = Cr, Mn, Fe, Co, and Ni) on the electronic properties of semiconducting scandium nitride (ScN) are studied. Using density functional theory together with the generalized gradient approximation (GGA) and PBE0r hybrid functional (with different mixing of the exact exchange), two different doping amounts of 25% (Sc0.75T0.25N) and 10% (Sc0.9T0.1N) are investigated. This is done in comparison to the reference compound ScN with a strong focus on identifying candidates for half‐metallic or semiconducting ferromagnetic ground states. Within GGA, only Sc0.75T0.25N and Sc0.75Mn0.25N are found to be semiconducting and half‐metallic, respectively. The use of hybrid functional changes these findings drastically, where Sc0.75Fe(Co,Ni)0.25N becomes the half‐metal and Sc0.75Cr(Mn)0.25N the semiconductor. However, additional calculations assuming antiferromagnetic ordering reveal that Sc0.75T0.25N is the only compound of this series, which prefers an antiferromagnetic (and semiconducting) ground state. For the lower concentration, Sc0.9T0.1N, similar results are predicted, and all the doped nitrides are found to prefer ferromagnetic ground state over an antiferromagnetic one.