Magnetism induced by the nonmagnetic dopants in the zinc-blende SiC (3C-SiC) is investigated by first-principle calculations. The atoms of the first 20 elements in the periodic table except inert gas are used to replace either Si or C atoms as dopants. We find that some nonmagnetic substitutional dopants (mainly the Group IA, Group IIA, Group IIIB, and Group VIIB elements) prefer the spin-polarized ground states with local magnetic moments. In general, the condition for obtaining the local magnetic moments and the magnetic ground state requires that the dopants are p-type and have large electronegativity difference from the neighboring host atoms. The magnetic moments can be tuned over a range between 1 μ B and 3 μ B by doping with the nonmagnetic elements. The nearest-neighbor exchange couplings J 0 between the local magnetic moments are quite large and the codoping method is proposed to increase the dopant concentration. These imply that the nonmagnetic doping in SiC may exhibit collective magnetism. Moreover, the Group IIA Mg and Ca atoms substituting the preferred Si atoms favor the ferromagnetic ground states with the half-metallic electronic properties, which suggests that Mg or Ca substitutional doping on the Si sites in SiC could be a potential route to fabricating the diluted magnetic semiconductors. nonmagnetic dopant, magnetism, SiC, diluted magnetic semiconductor, first-principle calculation Diluted magnetic semiconductors (DMSs) that combine functions of semiconductors and magnetic materials have attracted much interest for their potential applications in spintronic semiconductor devices [1-3]. Since Dietl et al. theoretically predicted that room temperature ferromagnetism might exist in wide-band-gap semiconductors using the Zener model [4,5], DMSs are usually fabricated by introducing magnetic transition metals (TM) (e.g., V, Cr, Mn, Fe, Co, and Ni) into the conventional II-VI [6-8] and III-V [9-11] type semiconductors and other wide-band-gap semiconductors including SiC [12,13] and TiO 2 [14,15]. The doped magnetic TM ions tend to form magnetic clusters or secondary ferromagnetic (FM) phases, which is certainly a disadvantage. Obviously, these TM elements contain partially filled 3d or 4 f shells. Traditionally, the strongly localized nature of the 3d and 4 f states, coupled with their high degree of degeneracy, favors the spin-polarized electron configurations and leads to the formation of local moments.
Recommended by LONG GuiLuHowever, magnetism can also be induced by the intrinsic nonmagnetic dopants in many supposedly nonmagnetic materials or even such materials involving only s-and p-electron elements, which attracts much attention due to the potentially extensive applications as well as the light thrown on understanding the newly physical origins of magnetism. Calculations based on the density functional theory (DFT) predict that single Cu atom doped in ZnO favors the FM ground state with a finite magnetic moment [16][17][18]. The experimental observations of the room temperature ferromagne...