Ferromagnetism in (Cr, Mn)-co-doped 3C–SiC analyzed using density functional theory

Abstract

In this work, the influence of Cr and Mn impurity atoms on the electronic structure and magnetic properties of 3C–SiC was analyzed by carrying out first-principles calculations using the GGA + U method, and the influence of Si vacancies on the co-doped system was also considered. The results showed 3C–SiC systems mono-doped with Cr and Mn atoms to be spin-polarized had total magnetic moments of 3.05 and 5.00 μB, respectively. The ferromagnetic state of each of various (Cr, Mn)-co-doped 3C–SiC systems was determined to be more stable than the antiferromagnetic state, with a magnetization energy of −702.3 meV for the most stable system and a total magnetic moment of about 6.00 μB. Finally, the effect of Si vacancies on the doping system was considered on the basis of (Cr, Mn) co-doping. The introduction of Si vacancies reduced the ferromagnetism of the (Cr, Mn)-co-doped 3C–SiC system. The calculations performed in this research have provided a theoretical basis for using (Cr, Mn)-co-doped 3C–SiC as a spintronic device.