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

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 mu B, 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 mu B. 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. (c) 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).