Magnetic semiconductors with high Curie temper (T_C) and inherent ferromagnetism, which not only provide a data-processing function via semiconductors' properties, but also offer a data-storage function through intrinsic ferromagnetism, have become key materials in the field of spintronics. We studied the electronic structures and magnetic properties of Mn-doped cubic (3C) SiC using first-principles calculation. The calculated results revealed that Mn_Si and Mn_C substitutions can introduce 3 \(\mu _{{\text{B}}}\) and 1 \(\mu _{{\text{B}}}\) magnetic moments into SiC, respectively, which are both localized and extended. The extended tails of the moments indicate a significant spatial extension of the spin-polarized electron states. The interaction between the long tails, which can mediate long-range ferromagnetic (FM) coupling up to 8.55 Å, and is very different from common exchange, in which the ferromagnetism decreases sharply with increasing distance between the moments, and is hard to maintain to the next-neighbor order due to the limited spatial spin-electrons distribution. The distributions of magnetic moments become more and more localized or extended as compressive or tensile strains are increased, but FM interactions under compressive and tensile strains are weaker than those in undeformed structure. The FM coupling mechanism is explained and discussed in detail using p–d electron exchange. These results can provide a routine for engineering FM semiconductor of 3C-SiC.

具有高居里温度（T _C）和固有铁磁性的磁性半导体不仅通过半导体的特性提供数据处理功能，还通过固有铁磁性提供数据存储功能，已成为自旋电子学领域的关键材料。我们使用第一性原理计算研究了 Mn 掺杂的立方 (3 C ) SiC的电子结构和磁性能。计算结果表明，Mn _Si和Mn _C取代可以引入3个\(\mu _{{\text{B}}}\)和1个\(\mu _{{\text{B}}}\)分别进入 SiC 的磁矩，它们既是局部的又是扩展的。矩的延伸尾部表明自旋极化电子态的显着空间延伸。长尾之间的相互作用可以介导高达 8.55 Å 的长程铁磁（FM）耦合，这与普通交换有很大不同，其中铁磁性随着矩之间的距离增加而急剧下降，并且难以维持由于有限的空间自旋电子分布，下一个相邻顺序。随着压缩或拉伸应变的增加，磁矩的分布变得越来越局部或扩展，但压缩和拉伸应变下的 FM 相互作用比未变形结构中的弱。使用 p-d 电子交换详细解释和讨论了 FM 耦合机制。这些结果可以为工程 FM 半导体的 3C-碳化硅。