First-principles calculations were performed on the cubic rocksalt Cd_0.75TM_0.25O (TM = Mn, Fe, Co, and Ni) compounds to investigate the effect of 3d transition metals (TM) substitution on the structure, magnetic, electronic, and elastic characteristics by utilizing the full-potential linearized augmented plane wave route. The calculations were performed in the framework of the density functional theory within Generalized Gradient Approximation and the modified Becke–Johnson (TB-mBJ) potential approximation. The ground-state properties were determined in the rocksalt NaCl-type B1 structure. The band structure calculations reveal that CdO and Cd_0.75TM_0.25O compounds have an indirect bandgap (Γ–R) in the range of 1.41–2.64 eV. The magnetic moment of the Cd_0.75TM_0.25O compounds decreases from 5μ_B to 4μ_B to 3μ_B to 2μ_B for Mn, Fe, Co, and Ni substitution, respectively. The exchange constants N_0α and N_0β have been estimated using the splitting energy depending on the direction of spins. The studied compounds exhibit mechanical stability. The Cd_0.75Ni_0.25O is nearly isotropic and shows higher values of the elastic properties.

对立方岩盐 Cd _0.75 TM _0.25 O（TM = Mn、Fe、Co 和 Ni）化合物进行第一性原理计算，以研究 3d 过渡金属 (TM) 取代对结构、磁性、电子和弹性的影响利用全电位线性化增强平面波路径的特性。计算是在广义梯度近似和修正的 Becke-Johnson (TB-mBJ) 势近似中的密度泛函理论框架内进行的。在岩盐 NaCl 型 B1 结构中确定了基态特性。能带结构计算表明 CdO 和 Cd _0.75 TM _0.25 O 化合物具有间接带隙 (Γ– R) 在 1.41–2.64 eV 的范围内。CD的磁矩_0.75 TM _0.25 ö化合物降低从5 μ_乙至4 μ_乙至3 μ_乙至2 μ_乙分别为锰，铁，Co和Ni取代，。交换常数N _0α和N _0β已经使用取决于自旋方向的分裂能来估计。所研究的化合物表现出机械稳定性。Cd _0.75 Ni _0.25 O 几乎是各向同性的并且显示出更高的弹性特性值。