Structure, Electronic, Magnetic, and Elastic Properties of Cd0.75TM0.25O (TM = Mn, Fe, Co, and Ni) Compounds

First-principles calculations were performed on the cubic rocksalt Cd0.75TM0.25O (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 Cd0.75TM0.25O compounds have an indirect bandgap (Γ–R) in the range of 1.41–2.64 eV. The magnetic moment of the Cd0.75TM0.25O compounds decreases from 5μB to 4μB to 3μB to 2μB for Mn, Fe, Co, and Ni substitution, respectively. The exchange constants N0α and N0β have been estimated using the splitting energy depending on the direction of spins. The studied compounds exhibit mechanical stability. The Cd0.75Ni0.25O is nearly isotropic and shows higher values of the elastic properties.