Structure, Electronic, Magnetic, and Elastic Properties of Cd_(0.75)TM_(0.25)O (TM = Mn, Fe, Co, and Ni) Compounds

摘要

First-principles calculations were performed on the cubic rocksalt Cd_(0.75)TM_(0.25)O (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_(0.75)TM_(0.25)O compounds have an indirect bandgap (Γ–R) in the range of 1.41–2.64 eV. The magnetic moment of the Cd_(0.75)TM_(0.25)O compounds decreases from 5_(μB) to 4_(μB) to 3_(μB) to 2_(μB) for Mn, Fe, Co, and Ni substitution, respectively. The exchange constants N0α and N_(0β) have been estimated using the splitting energy depending on the direction of spins. The studied compounds exhibit mechanical stability. The Cd_(0.75)Ni_(0.25)O is nearly isotropic and shows higher values of the elastic properties.