The first-principles calculations based on density functional theory (DFT) were performed to study the electronic structures and magnetic properties of Mo doped GaSb systematically in order to explore a semiconductor with higher Curie temperature (T_C) and intrinsic ferromagnetism. Considering the strong Coulomb interaction among Mo-4d electrons, parameter U = 2eV is used to improve the description of Mo-4d electrons. The studied results indicated that both Mo_Ga and Mo_Sb substitutions can induce 3${\mu }_{\text{B}}$ total magnetic moment in the system. The magnetic interactions among Mo_Gas and Mo_Sbs are all ferromagnetic (FM) in our considered configurations. The FM coupling mechanisms are discussed in this paper. This work would offer a possible method toward high T_C ferromagnetism for the GaSb based materials.

进行了基于密度泛函理论（DFT）的第一性原理计算，系统地研究了Mo掺杂的GaSb的电子结构和磁性，以探索具有更高居里温度（T _C）和固有铁磁性的半导体。考虑到Mo-4 d电子之间很强的库仑相互作用，参数U  = 2eV用于改进Mo-4 d电子的描述。研究结果表明，Mo _Ga和Mo _Sb的取代均可诱导3${\mu }_{\text{乙}}$系统中的总磁矩。在我们考虑的配置中，Mo _Ga和Mo _Sb之间的磁性相互作用都是铁磁（FM）。本文讨论了FM耦合机制。这项工作将为GaSb基材料提供一种实现高T _C铁磁性的方法。