The first-principles calculations of Co(Mo,Tc)MnSb compounds were performed by using Wien2k with Generalized Gradient Approximation (GGA) and Tran Blaha modified Becke Johnson (TB_mBJ) methods. All compounds were obtained as ferromagnetic (FM) materials according to volume-energy optimization curves. In GGA method, both compounds have metallic ferromagnet nature while these were in TB_mBJ method nearly half-metallic ferromagnet characters. In spin-down band structures, both compounds had indirect band gaps in both methods used. The total magnetic moment values were completely compatible with the Slater-Pauling (SP) rule and these values were obtained as 3.00 and 4.00 μ_B/f.u. for Co(Mo,Tc)MnSb compounds, respectively. According to elastic calculations, Co(Mo,Tc)MnSb compounds are elastically stable and ductile materials. The Debye temperatures of Co(Mo,Tc)MnSb compounds were obtained above the room temperature as 408.040 K and 444.079 K, respectively.

Co（Mo，Tc）MnSb化合物的第一性原理是通过使用带有广义梯度近似（GGA）的Wien2k和Tran Blaha改进的Becke Johnson（TB_mBJ）方法进行的。根据体积能优化曲线，所有化合物均以铁磁（FM）材料的形式获得。在GGA方法中，这两种化合物都具有金属铁磁体的性质，而在TB_mBJ方法中，它们几乎具有半金属铁磁体的特性。在降速带结构中，两种化合物在两种方法中都具有间接带隙。总磁矩值与所述斯莱特-鲍林（SP）规则完全兼容并且获得为3.00和4.00μ这些值_乙/ fu分别表示Co（Mo，Tc）MnSb化合物。根据弹性计算，Co（Mo，Tc）MnSb化合物是弹性稳定且易延展的材料。在室温以上获得的Co（Mo，Tc）MnSb化合物的德拜温度分别为408.040 K和444.079K。