Theoretical insights in Ni doped intrinsic magnetic CrCl3 monolayer

Abstract Inspired by the upsurge of intrinsic magnetic CrX3(X = Cl, Br, I) monolayer, Ni doped CrCl3 monolayer with/without point deficiency (Cr/Ni/Cl vacancy, Cr/Ni anti-site, Cr/Ni mis-site) is studied to disclose some tips for electronic and magnetic coupling manner within low dimensional limit. The calculated cleavage energy (0.34 J·m-2 and 0.32 J·m-2 for C2/m and R-3) underlines the titled monolayer is available from its bulk counterpart. In the ideal half doped monolayer (Cr0.5Ni0.5Cl3), the magnetic ground state is sensitive to the electron correlation on Cr and with UCr = 4 eV or larger, a half metallic (HM) ferrimagnetism (FIM) is established. Moreover, Ni-rich mis-site would be positive to stablize the HM-FIM, whereas Ni vacancy and Cl vacancy would trigger a FIM-ferromagnetic (FM) transition with the HM character survived. In contrast, Cl vacancy and Cr-rich mis-site should be exclusive as they would lead to zigzag antiferromagnetic (AFM) normal metal. It is expected that the Ni-rich mis-site would bring the critical temperature above room temperature, holding great promise for real application.